OpenMolDB

3-cyanophenolate ion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
118.11	1	0	1.70				JN_52x	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-cyanophenolate ion]	2.56		10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[3-cyanophenolate ion]	2.69		10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

3-ethoxy propylamine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
103.16	2	1	1.07				SF_C1118	None		Not checked

SMILES: CCOCCCN

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-ethoxy propylamine]	0.90	0.60	6.9	25.0	Microcalorimetry	Yoshihisa Inoue 2000

3-formyl-phenoxathiin

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
228.27	3	0	3.76				SF_C872	None		Not checked

SMILES: O=Cc1ccc2Sc3ccccc3Oc2c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-formyl-phenoxathiin]	3.71				Fluorescence spectroscopy	Mihaela Hillebrand 2002

3-heptanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
116.20	1	1	1.95				VR_C144	None		Not checked

SMILES: CCCCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-heptanol]	2.71	0.90		25.0	Surface tension	Yoshihiro Saito 2000

3-hexanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.56				VR_C136	None		Not checked

SMILES: CCCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-hexanol]	2.20	1.04		25.0	Surface tension	Yoshihiro Saito 2000

3-hydroxy-2-naphthoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
188.18	3	2	2.24				JN_360	None		Not checked

SMILES: OC(=O)c1cc2ccccc2cc1O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-hydroxy-2-naphthoic acid]	3.03		5.5	25.0	fluorescence spectroscopy, circular dichroism	Koji Kano 1991
[Heptakis(2,6-di-O-Methyl)-b-Cyclodextrin (DS ~14) isomeric purity >50%](1).[3-hydroxy-2-naphthoic acid]	3.65	2.48	5.5	25.0	fluorescence spectroscopy, circular dichroism	Koji Kano 1991
[g-Cyclodextrin](1).[3-hydroxy-2-naphthoic acid]	2.10	1.00	5.5	25.0	fluorescence spectroscopy, circular dichroism	Koji Kano 1991
[Heptakis(2,3,6-tri-O-Methyl)-b-Cyclodextrin](1).[3-hydroxy-2-naphthoic acid]	2.66	0.48	5.5	25.0	fluorescence spectroscopy, circular dichroism	Koji Kano 1991

3-hydroxy-benzylhydrazine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.17	3	3	1.45				SF_C934	None		Not checked

SMILES: NNCc1cccc(O)c1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-hydroxy-benzylhydrazine]	3.04	1.76		25.0	Electrospray Mass Spectrometry	Yannis L. Loukas 2003

3-hydroxybenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.11	2	1	-0.24				SF_C860	None		Not checked

SMILES: Oc1cccc(c1)C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-hydroxybenzoate]	1.57		7.0	25.0	Affinity capillary electrophoresis	Oliver Steinbock 2001

3-hydroxyflavone

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
238.24	2	1	3.17				SF_C1222	None		Not checked

SMILES: OC1=C(Oc2ccccc2C1=O)c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-hydroxyflavone]	2.98		7.0	25.0	UV-vis spectroscopy	S. Tommasini 2004
[a-Cyclodextrin](1).[3-hydroxyflavone]	1.21		7.0	25.0	UV-vis spectroscopy	S. Tommasini 2004

3-methyl benzoate ion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
135.14	1	0	0.36				JN_347	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-methyl benzoate ion]	1.41			25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[b-Cyclodextrin](1).[3-methyl benzoate ion]	1.60			25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[b-Cyclodextrin](1).[3-methyl benzoate ion]	1.68	-0.22	7.0	25.0	capillary electrophoresis(DAD)	Wolfgang Zimmermann 1998
[cyclomaltodecaose](1).[3-methyl benzoate ion]	0.70			25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltododecaose](1).[3-methyl benzoate ion]	0.85			25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltononaose](1).[3-methyl benzoate ion]	0.48			25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltotridecaose](1).[3-methyl benzoate ion]	0.90			25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltoundecaose](1).[3-methyl benzoate ion]	0.78			25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[g-Cyclodextrin](1).[3-methyl benzoate ion]	0.78			25.0	capillary electrophoresis	Wolfgang Zimmermann 1998

3-methyl-1-butanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.02				VR_C133	None		Not checked

SMILES: CC(C)CCO

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-methyl-1-butanol]	1.76	0.60		25.0	Surface tension	Yoshihiro Saito 2000

3-methyl-2-pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
102.17	1	1	1.41				VR_C138	None		Not checked

SMILES: CCC(C)C(C)O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-methyl-2-pentanol]	2.18	0.70		25.0	Surface tension	Yoshihiro Saito 2000

3-methyl-pyridine

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
93.13	1	0	1.39				SF_C442	None		Not checked

SMILES: Cc1cccnc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-methyl-pyridine]	1.27	0.11	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[b-Cyclodextrin](1).[3-methyl-pyridine]	1.51	0.41	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[g-Cyclodextrin](1).[3-methyl-pyridine]	1.46	0.51	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3-methyl-pyridine]	1.45	0.51	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-a-Cyclodextrin](1).[3-methyl-pyridine]	1.82	0.96	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[3-methyl-pyridine]	0.59	-0.52	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Sulfated-b-Cyclodextrin](1).[3-methyl-pyridine]	2.42	1.07	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[3-methyl-pyridine]	1.01	-0.15	7.0	22.0	NMR titration	Daniel W. Armstrong 2006
[Carboxymethylated-b-Cyclodextrin (DS ~3.5)](1).[3-methyl-pyridine]	1.44	0.15	4.5	22.0	affinity capillary electrophoresis	Daniel W. Armstrong 2006

3-methylbenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
135.14	1	0	0.36				NT_c0224	None		Not checked

SMILES: Cc1cccc(c1)C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-methylbenzoate]	1.66	0.08	7.0	25.0	capillary electrophoresis and HPLC	David M. Goodall 1997

3-methylbenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
135.14	1	0	0.36				NT_c0227	None		Not checked

SMILES: Cc1cccc(c1)C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref