OpenMolDB

4-(Methylthio)toluene

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
138.23	1	0	2.72				SF_C702	None		Not checked

SMILES: CSc1ccc(C)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[4-(Methylthio)toluene]	2.26	1.48	2.0	25.0	UV-vis spectroscopy	Tetsuro Majima 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[4-(Methylthio)toluene]	2.20	1.70	2.0	25.0	UV-vis spectroscopy	Tetsuro Majima 2005

4-(N,N-dimethylamino)benzonitrile

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
146.19	2	0	1.62				JN_361	None		Not checked

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

Supramolecules

Name	log K	SD	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	-0.28	-2.00	25.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	1.01	-0.15	25.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.66		20.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.62		28.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.74		31.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.54		34.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.69		37.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.54		40.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.70		43.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.74		47.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.60		51.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.47		56.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	0.55		61.0	fluorescence spectroscopy	Edwin Quinones 1999
[b-Cyclodextrin](1).[4-(N,N-dimethylamino)benzonitrile]	3.01	2.40	25.0		Edwin Quinones 1999

4-(methylthio)phenylmethanol

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
154.23	2	1	1.90				SF_C703	None		Not checked

SMILES: CSc1ccc(CO)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](1).[4-(methylthio)phenylmethanol]	2.30	1.48	2.0	25.0	UV-vis spectroscopy	Tetsuro Majima 2005
[2-O-(2-Hydroxy)propyl-b-Cyclodextrin](2).[4-(methylthio)phenylmethanol]	2.11	1.60	2.0	25.0	UV-vis spectroscopy	Tetsuro Majima 2005

4-(p-Hydroxyphenyl)-3-isonicotinoyl-2-pyrazoline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
267.28	5	2	1.48				nt1399	None		Not checked

SMILES: Oc1ccc(cc1)C2CNN=C2C(=O)c3ccncc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-(p-Hydroxyphenyl)-3-isonicotinoyl-2-pyrazoline]	3.42			25.0		Kenneth A. Connors 1995

4-(p-Hydroxyphenyl)-3-nicotinoyl-2-pyrazoline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
267.28	5	2	1.48				nt1400	None		Not checked

SMILES: Oc1ccc(cc1)C2CNN=C2C(=O)c3cccnc3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-(p-Hydroxyphenyl)-3-nicotinoyl-2-pyrazoline]	3.10			25.0		Kenneth A. Connors 1995

4-(p-Hydroxyphenyl)-3-picolinoyl-2-pyrazoline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
267.28	5	1	1.66				nt1401	None		Not checked

SMILES: Oc1ccc(cc1)c2ccncc2C(=O)N3CCC=N3

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-(p-Hydroxyphenyl)-3-picolinoyl-2-pyrazoline]	3.28			25.0		Kenneth A. Connors 1995

4-Acetylbenzoate

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
163.15	2	0	0.25				SF_C210	None		Not checked

SMILES: CC(=O)c1ccc(cc1)C([O-])=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-Acetylbenzoate]	1.70	0.02	9.18	25.0	UV-vis spectroscopy	Agustín G. Asuero 2006

4-Acetylbenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
164.16	3	1	1.59				nt0005	None		Not checked

SMILES: CC(=O)c1ccc(cc1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-Acetylbenzoic acid]	2.95			25.0		Kenneth A. Connors 1995

4-Acetylbenzoic acid anion

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
163.15	2	0	0.25				nt0006	None		Not checked

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

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-Acetylbenzoic acid anion]	1.78			25.0		Kenneth A. Connors 1995

4-Aminoaniline

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
108.14	2	2	2.01				nt0022	None		Not checked

SMILES: Nc1ccc(N)cc1

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-Aminoaniline]	0.36			25.0		Kenneth A. Connors 1995

4-Aminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.14	3	2	1.55				nt0026	None		Not checked

SMILES: Nc1ccc(cc1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[a-Cyclodextrin](1).[4-Aminobenzoic acid]	3.13			25.0		Kenneth A. Connors 1995

4-Aminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.14	3	2	1.55				nt0027	None		Not checked

SMILES: Nc1ccc(cc1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4-Aminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.14	3	2	1.55				nt0028	None		Not checked

SMILES: Nc1ccc(cc1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4-Aminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.14	3	2	1.55				nt0029	None		Not checked

SMILES: Nc1ccc(cc1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref

4-Aminobenzoic acid

MW	HBA	HBD	LogP	CAS	Suppliers	Supplier IDs	Storage ID	Quantity	Class	PAINS
137.14	3	2	1.55				nt0912	None		Not checked

SMILES: Nc1ccc(cc1)C(O)=O

Supramolecules

Name	log K	SD	pH	T(°C)	Method	Ref
[b-Cyclodextrin](1).[4-Aminobenzoic acid]	2.70			25.0		Kenneth A. Connors 1995