OpenMolDB

4-nitro phenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
139.11	2	1	1.82				VR_C163	None		Not checked

SMILES: Oc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-nitro phenol]	2.46		7.0		UV/VIS Spectroscopy	Qing-Xhiang Guo 2001

4-nitrobenzenediazonium

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
150.11	2	0	2.60				SF_C827	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-nitrobenzenediazonium]	3.41		8.0	35.0	HPLC-method	Carlos Bravo-Díaz 2003

4-nitrocatechol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
155.11	3	2	1.53				SF_C13	None		Not checked

SMILES: Oc1ccc(cc1O)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-nitrocatechol]	2.38		6.3	25.0	UV/VIS spectrometry	Abbas Afkhami 2006

4-nitrophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
139.11	2	1	1.82				SF_C14	None		Not checked

SMILES: Oc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-nitrophenol]	2.55		6.6	25.0	UV/VIS spectrometry	Abbas Afkhami 2006
[b-Cyclodextrin](1).[4-nitrophenol]	2.10		5.0	25.0	Capillary electrophoresis	Thomas Le Saux 2006
[b-Cyclodextrin](1).[4-nitrophenol]	2.20		5.0	25.0	Microchip electrophoresis	Thomas Le Saux 2006
[b-Cyclodextrin](1).[4-nitrophenol]	2.34	1.70	3.5	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

4-nitrophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
139.11	2	1	1.82				SF_C616	None		Not checked

SMILES: Oc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4-nitrophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
139.11	2	1	1.82				JN_55	None		Not checked

SMILES: Oc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-nitrophenol]	2.23	1.30	3.5	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

4-nitrophenolate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.10	1	0	2.26				VR_C104	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-nitrophenolate]	3.20	1.30	11.1	27.8	Capillary electrophoresis	David M. Goodall 1995
[2-O-(2-Hydroxy)propyl-a-Cyclodextrin](1).[4-nitrophenolate]	3.27	1.96	11.1	27.8	Capillary electrophoresis	David M. Goodall 1995
[b-Cyclodextrin](1).[4-nitrophenolate]	3.18	2.22	11.1	27.8	Capillary electrophoresis	David M. Goodall 1995
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[4-nitrophenolate]	2.82	2.00	11.1	27.8	Capillary electrophoresis	David M. Goodall 1995
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[4-nitrophenolate]	2.83	1.51	11.1	27.8	Capillary electrophoresis	David M. Goodall 1995

4-nitrophenolate ion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.10	1	0	2.26				JN_55x	None		Not checked

SMILES: [O-]C1=CC=C([N+]([O-])=O)C=C1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-nitrophenolate ion]	3.28	1.90	10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[4-nitrophenolate ion]	2.51	1.78	10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

4-nonanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
144.25	1	1	2.73				VR_C153	None		Not checked

SMILES: CCCCCC(O)CCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-nonanol]	3.00	1.08		25.0	Surface tension	Yoshihiro Saito 2000

4-octanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
130.23	1	1	2.34				VR_C149	None		Not checked

SMILES: CCCCC(O)CCC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-octanol]	2.73	0.70		25.0	Surface tension	Yoshihiro Saito 2000

4-phenyl butylamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
149.23	1	1	2.67				SF_C1115	None		Not checked

SMILES: NCCCCc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-phenyl butylamine ]	2.61	0.78	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

4-phenylbutylamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
149.23	1	1	2.67				SF_C1527	None		Not checked

SMILES: NCCCCc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-phenylbutylamine ]	2.61	0.78	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

4-phenylbutylamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
149.23	1	1	2.67				SF_C1604	None		Not checked

SMILES: NCCCCc1ccccc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono-(6-amino-6-deoxy)-b-CD](1).[4-phenylbutylamine ]	2.30	0.70	6.9	25.0	Titration Calorimetry	Yoshihisa Inoue 2002

4-phenylpyridine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
155.20	1	0	2.75				SF_C1307	None		Not checked

SMILES: c1ccc(cc1)c2ccncc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-phenylpyridine]	3.32	2.41	7.0	25.0	NMR spectroscopy	Dona1 H. Macartney 1993

4-phenylpyrimidine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
156.18	2	0	2.14				SF_C1309	None		Not checked

SMILES: c1ccc(cc1)c2ccncn2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-phenylpyrimidine]	2.43	1.78	7.0	25.0	NMR spectroscopy	Dona1 H. Macartney 1993