OpenMolDB

3-methylbutan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
86.13	1	0	1.23				JN_278	None		Not checked

SMILES: CC(C)C(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-methylbutan-2-one]	0.91	-0.70	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[3-methylbutan-2-one]	1.82	0.25	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3-methylbutan-2-one]	1.65	0.67	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

3-methylpentan-2-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
100.16	1	0	1.62				JN_279	None		Not checked

SMILES: CCC(C)C(C)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-methylpentan-2-one]	1.55	-0.13	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[b-Cyclodextrin](1).[3-methylpentan-2-one]	2.16	0.61	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3-methylpentan-2-one]	2.00	0.61	11.6	25.0	inhibition kinetics method, stopped-flow spectroscopy	Oswald S.Tee 1996

3-n-Propyl-4-hydroxyphenylazobenzene-4-sulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
321.37	5	1	3.95				nt0814	None		Not checked

SMILES: CCCC1C=C(C=CC1(O)[S]([O-])(=O)=O)N=Nc2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-n-Propyl-4-hydroxyphenylazobenzene-4-sulfonate]	3.53			25.0		Kenneth A. Connors 1995

3-n-Propyl-4-hydroxyphenylazobenzene-4-sulfonate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
321.37	5	1	3.95				nt0815	None		Not checked

SMILES: CCCC1C=C(C=CC1(O)[S]([O-])(=O)=O)N=Nc2ccccc2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-n-Propyl-4-hydroxyphenylazobenzene-4-sulfonate anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt0812	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-n-Propyl-4-hydroxyphenylazobenzene-4-sulfonate anion]	3.92			25.0		Kenneth A. Connors 1995

3-n-Propyl-4-hydroxyphenylazobenzene-4-sulfonate anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt0813	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

3-nitrophenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
139.11	2	1	1.82				JN_54	None		Not checked

SMILES: Oc1cccc(c1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-nitrophenol]	2.15	1.78	3.5	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[3-nitrophenol]	2.11	1.00	3.5	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

3-nitrophenolate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.10	1	0	2.26				VR_C103	None		Not checked

SMILES: [O-]c1cccc(c1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-nitrophenolate]	2.30	0.70	11.1	27.8	Capillary electrophoresis	David M. Goodall 1995
[b-Cyclodextrin](1).[3-nitrophenolate]	2.04	0.48	11.1	27.8	Capillary electrophoresis	David M. Goodall 1995

3-nitrophenolate ion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.10	1	0	2.26				JN_54x	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-nitrophenolate ion]	2.48	1.60	10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997
[b-Cyclodextrin](1).[3-nitrophenolate ion]	1.88	1.00	10.28	25.0	absorption spectroscopy, NMR	Sanyo Hamai 1997

3-nonanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
144.25	1	1	2.73				VR_C152	None		Not checked

SMILES: CCCCCCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-nonanol]	3.33	1.38		25.0	Surface tension	Yoshihiro Saito 2000

3-octanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
130.23	1	1	2.34				VR_C148	None		Not checked

SMILES: CCCCCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-octanol]	2.97	1.04		25.0	Surface tension	Yoshihiro Saito 2000

3-pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				SF_C1127	None		Not checked

SMILES: CCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[mono[6-O-(1-benzotriazole)]-b-cyclodextrin](1).[3-pentanol]	2.14		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001
[mono[6-benzylseleno-6-deoxy]-b-cyclodextrin](1).[3-pentanol]	1.34		7.2	25.0	Differential circular dichroism spectroscopy	Yu Liu 2001

3-pentanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				VR_C132	None		Not checked

SMILES: CCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-pentanol]	1.65	0.30		25.0	Surface tension	Yoshihiro Saito 2000

3-pentyl alcohol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
88.15	1	1	1.17				JN_226	None		Not checked

SMILES: CCC(O)CC

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[3-pentyl alcohol]	1.35			25.0	spectrophotometry	Oswald S.Tee 1996
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[3-pentyl alcohol]	1.49	-0.24	11.6	25.0	inhibition kinetics method	Oswald S.Tee 1996

3-phenyl propionate ion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
149.17	1	0	0.37				JN_354	None		Not checked

SMILES: O=C([O-])CCC1=CC=CC=C1

Supramolecules

Name	log K	T(°C)	Method	Ref
[a-Cyclodextrin](1).[3-phenyl propionate ion]	1.54	25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[b-Cyclodextrin](1).[3-phenyl propionate ion]	1.90	25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltodecaose](1).[3-phenyl propionate ion]	0.48	25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltododecaose](1).[3-phenyl propionate ion]	0.60	25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltononaose](1).[3-phenyl propionate ion]	0.30	25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltotridecaose](1).[3-phenyl propionate ion]	0.78	25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[cyclomaltoundecaose](1).[3-phenyl propionate ion]	0.70	25.0	capillary electrophoresis	Wolfgang Zimmermann 1998
[g-Cyclodextrin](1).[3-phenyl propionate ion]	0.85	25.0	capillary electrophoresis	Wolfgang Zimmermann 1998