OpenMolDB

4-Nitrophenyl octanoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
265.30	3	0	4.38				nt1631	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-Nitrophenyl octanoate]	2.72			25.0		Kenneth A. Connors 1995

4-Nitrophenylacetic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
181.15	3	1	1.75				nt0714	None		Not checked

SMILES: OC(=O)Cc1ccc(cc1)[N+]([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-Nitrophenylacetic acid]	1.69			25.0		Kenneth A. Connors 1995

4-Nitrophenylazo-2'-hydroxy-6'-sulfonaphthalene anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
372.33	6	1	5.38				nt1626	None		Not checked

SMILES: O=S(C1=CC2=CC=C(O)C(N=NC3=CC=C([N+]([O-])=O)C=C3)=C2C=C1)([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-Nitrophenylazo-2'-hydroxy-6'-sulfonaphthalene anion]	2.89			25.0		Kenneth A. Connors 1995

4-OC2H5-phenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C732	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-OC2H5-phenol]	2.52		5.8	20.0	UV-vis spectroscopy; spectral displacement method	D. Landy 2000

4-OC3H7-phenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C733	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-OC3H7-phenol]	2.74		5.8	20.0	UV-vis spectroscopy; spectral displacement method	D. Landy 2000

4-OCH3-phenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C731	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-OCH3-phenol]	2.23		5.8	20.0	UV-vis spectroscopy; spectral displacement method	D. Landy 2000

4-OH-phenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C730	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-OH-phenol]	2.06		5.8	20.0	UV-vis spectroscopy; spectral displacement method	D. Landy 2000
[b-Cyclodextrin](1).[4-OH-phenol]	2.06	0.78	5.8	20.0	UV-vis spectroscopy	D. Landy 2000
[b-Cyclodextrin](1).[4-OH-phenol]	2.00	1.00	7.0	20.0	NMR spectroscopy	D. Landy 2000

4-Phenyl-3-isonicotinoyl-2-pyrazoline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
251.28	4	1	1.77				nt1718	None		Not checked

SMILES: O=C(c1ccncc1)C2=NNCC2c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-Phenyl-3-isonicotinoyl-2-pyrazoline]	3.01			25.0		Kenneth A. Connors 1995

4-Phenyl-3-nicotinoyl-2-pyrazoline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
251.28	4	1	1.77				nt1719	None		Not checked

SMILES: O=C(c1cccnc1)C2=NNCC2c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-Phenyl-3-nicotinoyl-2-pyrazoline]	2.97			25.0		Kenneth A. Connors 1995

4-Phenyl-3-picolinoyl-2-pyrazoline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
251.28	4	0	1.95				nt1721	None		Not checked

SMILES: O=C(N1CCC=N1)c2cnccc2c3ccccc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-Phenyl-3-picolinoyl-2-pyrazoline]	2.66			25.0		Kenneth A. Connors 1995

4-SO3H-phenol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					SF_C737	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-SO3H-phenol]	1.85		5.8	20.0	UV-vis spectroscopy; spectral displacement method	D. Landy 2000

4-Toluenesulfonate anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt0850	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-Toluenesulfonate anion]	1.22			25.0		Kenneth A. Connors 1995

4-[(1-methyl-4(1H)-pyridinylidene)-ethylidene]-2,5-cyclohexadien-1-one

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
211.26	2	0	2.45				JN_G_1	None		Not checked

SMILES: CN1C=CC(C=C1)=CC=C2C=CC(=O)C=C2

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[Randomly methylated-b-Cyclodextrin (DS ~12)](1).[4-[(1-methyl-4(1H)-pyridinylidene)-ethylidene]-2,5-cyclohexadien-1-one]	2.11	0.54	8.0	25.0	UV-Vis spectroscopy	Clodoaldo Machado 2005

4-[(2-Hydroxy-3-isobutylamino)propoxy]phenylcarbamic acid, n-pentyl ester

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt1390	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-[(2-Hydroxy-3-isobutylamino)propoxy]phenylcarbamic acid, n-pentyl ester]	2.64			25.0		Kenneth A. Connors 1995

4-[(2-Hydroxy-3-isopropylamino)propoxy]phenylcarbamic acid, methyl ester

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
	None	None					nt1391	None

SMILES:

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-[(2-Hydroxy-3-isopropylamino)propoxy]phenylcarbamic acid, methyl ester]	2.33			25.0		Kenneth A. Connors 1995