OpenMolDB

p-chloroaniline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
127.57	1	1	2.50				JN_433	None		Not checked

SMILES: Nc1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-chloroaniline]	2.01			23.0	reverse-phase liquid chromatography (RPLC)	Kazumi Fujimura 1986

p-chlorophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
128.56	1	1	2.05				JN_418	None		Not checked

SMILES: Oc1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-chlorophenol]	1.92			23.0	reverse-phase liquid chromatography (RPLC)	Kazumi Fujimura 1986

p-chlorophenyl hydrogen maleate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
226.61	4	1	1.89				SF_C28	None		Not checked

SMILES: OC(=O)\C=C/C(=O)Oc1ccc(Cl)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-chlorophenyl hydrogen maleate]	2.00	0.90	2.0	25.0	UV/VIS spectrometry	Rita H. de Rossi 2005

p-cresol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
108.14	1	1	1.70				SF_C80	None		Not checked

SMILES: Cc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-cresol]	2.45		7.0	25.0	HPLC-method	Michel Morcellet 2004
[bW7 MAHP](1).[p-cresol]	2.29		7.0	25.0	HPLC-method	Michel Morcellet 2004

p-cresol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
108.14	1	1	1.70				JN_421	None		Not checked

SMILES: Cc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-cresol]	1.92			23.0	reverse-phase liquid chromatography (RPLC)	Kazumi Fujimura 1986

p-dihydroxy benzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
110.11	2	2	1.10				SF_C1235	None		Not checked

SMILES: Oc1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-dihydroxy benzene]	2.31		7.0	27.0	Fluorescence spectroscopy	N. Rajendiran 2005

p-dimethylamino-nitrobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
166.18	2	0	2.18				SF_C1201	None		Not checked

SMILES: CN(C)c1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-dimethylamino-nitrobenzene]	2.85	1.70	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[b-Cyclodextrin](1).[p-dimethylamino-nitrobenzene]	2.82	1.85	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[b-Cyclodextrin](1).[p-dimethylamino-nitrobenzene]	2.76	1.60	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-dimethylamino-nitrobenzene]	2.26	1.70	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-dimethylamino-nitrobenzene]	2.38	1.70	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-dimethylamino-nitrobenzene]	2.74	1.60	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-dimethylamino-nitrobenzene]	2.95	1.70	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-dimethylamino-nitrobenzene]	3.07	2.00	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-dimethylamino-nitrobenzene]	3.06	1.60	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-dimethylamino-nitrobenzene]	2.81	1.90	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-dimethylamino-nitrobenzene]	2.79	1.40	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-dimethylamino-nitrobenzene]	2.81	1.30	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-dimethylamino-nitrobenzene]	2.85	1.65	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-dimethylamino-nitrobenzene]	2.84	1.90	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-dimethylamino-nitrobenzene]	2.81	1.81	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002

p-dimethylaminobenzonitrile

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
146.19	2	0	1.62				SF_C559	None		Not checked

SMILES: CN(C)c1ccc(cc1)C#N

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[p-dimethylaminobenzonitrile]	3.04	0.10	7.0	20.0	Fluorescence spectroscopy	Sandra Monti 2003
[a-Cyclodextrin](1).[p-dimethylaminobenzonitrile]	4.46	0.18	7.0	20.0	UV-vis spectroscopy	Sandra Monti 2003
[a-Cyclodextrin](1).[p-dimethylaminobenzonitrile]	4.02	0.74	7.0	20.0	Circular dichroism spectroscopy	Sandra Monti 2003
[a-Cyclodextrin](2).[p-dimethylaminobenzonitrile]	4.67	0.13	7.0	20.0	Fluorescence spectroscopy	Sandra Monti 2003
[a-Cyclodextrin](2).[p-dimethylaminobenzonitrile]	6.80	0.30	7.0	20.0	Triplet–triplet absorption spectroscopy	Sandra Monti 2003
[a-Cyclodextrin](2).[p-dimethylaminobenzonitrile]	7.21	0.19	7.0	20.0	UV-vis spectroscopy	Sandra Monti 2003
[a-Cyclodextrin](2).[p-dimethylaminobenzonitrile]	6.66	0.77	7.0	20.0	Circular dichroism spectroscopy	Sandra Monti 2003
[b-Cyclodextrin](1).[p-dimethylaminobenzonitrile]	2.40	0.11	7.0	20.0	Fluorescence spectroscopy	Sandra Monti 2003
[b-Cyclodextrin](1).[p-dimethylaminobenzonitrile]	2.65	0.15	7.0	20.0	Triplet–triplet absorption spectroscopy	Sandra Monti 2003
[b-Cyclodextrin](1).[p-dimethylaminobenzonitrile]	2.18	0.04	7.0	20.0	UV-vis spectroscopy	Sandra Monti 2003
[b-Cyclodextrin](1).[p-dimethylaminobenzonitrile]	2.77	0.04	7.0	20.0	Circular dichroism spectroscopy	Sandra Monti 2003
[b-Cyclodextrin](2).[p-dimethylaminobenzonitrile]	8.69	0.08	7.0	20.0	Fluorescence spectroscopy	Sandra Monti 2003
[b-Cyclodextrin](2).[p-dimethylaminobenzonitrile]	9.08	0.17	7.0	20.0	UV-vis spectroscopy	Sandra Monti 2003

p-ethyl-nitrobenzene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
151.16	1	0	2.68				SF_C1202	None		Not checked

SMILES: CCc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-ethyl-nitrobenzene]	2.60	2.20	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[b-Cyclodextrin](1).[p-ethyl-nitrobenzene]	2.38	1.60	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[b-Cyclodextrin](1).[p-ethyl-nitrobenzene]	2.60	2.20	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-ethyl-nitrobenzene]	2.23	1.54	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-ethyl-nitrobenzene]	2.23	1.54	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-amino-6-deoxy)-b-CD](1).[p-ethyl-nitrobenzene]	2.48	2.20	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-ethyl-nitrobenzene]	2.45	1.78	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-ethyl-nitrobenzene]	2.51	2.08	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-(6-N,N-dimethylamino-6-deoxy)-b-CD](1).[p-ethyl-nitrobenzene]	2.60	2.00	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-ethyl-nitrobenzene]	2.08	1.54	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-ethyl-nitrobenzene]	2.32	1.90	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-aminoethyl)-amino-6-deoxy-b-CD](1).[p-ethyl-nitrobenzene]	2.24	1.40	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-ethyl-nitrobenzene]	2.31	1.85	6.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-ethyl-nitrobenzene]	2.27	1.78	8.0	25.0	UV-vis spectroscopy	Renato Noto 2002
[mono-6-(2-N,N-dimethylaminoethyl)-amino-6-deoxy-b-CD](1).[p-ethyl-nitrobenzene]	2.32	1.90	11.0	25.0	UV-vis spectroscopy	Renato Noto 2002

p-fluoroaniline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
111.12	1	1	1.99				JN_424	None		Not checked

SMILES: Nc1ccc(F)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-fluoroaniline]	1.95			23.0	reverse-phase liquid chromatography (RPLC)	Kazumi Fujimura 1986

p-fluorophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
112.10	1	1	1.53				JN_409	None		Not checked

SMILES: Oc1ccc(F)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-fluorophenol]	1.48			23.0	reverse-phase liquid chromatography (RPLC)	Kazumi Fujimura 1986

p-hydroxybenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.11	2	1	-0.24				JN_213	None		Not checked

SMILES: Oc1ccc(cc1)C([O-])=O

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-hydroxybenzoate]	2.00	1.30	15.0	pH Potentiometry	Emilio Aicart 1999
[b-Cyclodextrin](1).[p-hydroxybenzoate]	1.93	1.30	20.0	pH Potentiometry	Emilio Aicart 1999
[b-Cyclodextrin](1).[p-hydroxybenzoate]	1.88	1.18	25.0	pH Potentiometry	Emilio Aicart 1999
[b-Cyclodextrin](1).[p-hydroxybenzoate]	1.70	1.00	30.0	pH Potentiometry	Emilio Aicart 1999
[b-Cyclodextrin](1).[p-hydroxybenzoate]	1.68	1.00	40.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoate]	1.62	0.90	15.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoate]	1.46	0.78	20.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoate]	1.38	0.78	25.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoate]	1.26	0.60	30.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoate]	0.95	0.48	40.0	pH Potentiometry	Emilio Aicart 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-hydroxybenzoate]	0.70			pH Potentiometry	Emilio Aicart 1999

p-hydroxybenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	3	2	1.09				NT_b0128	None		Not checked

SMILES: OC(=O)c1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[modified-a-cyclodextrin (35)](1).[p-hydroxybenzoic acid]	2.98		7.2	25.0	Calorimetry	Yu Liu 1998

p-hydroxybenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	3	2	1.09				JN_212	None		Not checked

SMILES: OC(=O)c1ccc(O)cc1

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[b-Cyclodextrin](1).[p-hydroxybenzoic acid]	3.12	2.11	15.0	pH Potentiometry	Emilio Aicart 1999
[b-Cyclodextrin](1).[p-hydroxybenzoic acid]	3.05	2.04	20.0	pH Potentiometry	Emilio Aicart 1999
[b-Cyclodextrin](1).[p-hydroxybenzoic acid]	2.96	1.95	25.0	pH Potentiometry	Emilio Aicart 1999
[b-Cyclodextrin](1).[p-hydroxybenzoic acid]	2.90	1.90	30.0	pH Potentiometry	Emilio Aicart 1999
[b-Cyclodextrin](1).[p-hydroxybenzoic acid]	2.70	1.70	40.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoic acid]	3.40	2.40	15.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoic acid]	3.33	2.32	20.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoic acid]	3.26	2.26	25.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoic acid]	3.21	2.20	30.0	pH Potentiometry	Emilio Aicart 1999
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[p-hydroxybenzoic acid]	3.06	2.08	40.0	pH Potentiometry	Emilio Aicart 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-hydroxybenzoic acid]	3.04	2.04	15.0	pH Potentiometry	Emilio Aicart 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-hydroxybenzoic acid]	2.97	1.95	20.0	pH Potentiometry	Emilio Aicart 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-hydroxybenzoic acid]	2.94	1.95	25.0	pH Potentiometry	Emilio Aicart 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-hydroxybenzoic acid]	2.86	1.85	30.0	pH Potentiometry	Emilio Aicart 1999
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[p-hydroxybenzoic acid]	2.72	1.70	40.0	pH Potentiometry	Emilio Aicart 1999

p-hydroxybenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.12	3	2	1.09				JN_449	None		Not checked

SMILES: OC(=O)c1ccc(O)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[DIMEA](1).[p-hydroxybenzoic acid]	2.98			25.0	circular dichroism	Yoshihisa Inoue 1993