ISDA: 9Y2A

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CR0

IUPAC Name: 4,4'-[(pyridin-2-yl)methylene]diphenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(C(c2ccccc2)c2ccccn2)cc1

InChI: InChI=1S/C18H15N/c1-3-9-15(10-4-1)18(16-11-5-2-6-12-16)17-13-7-8-14-19-17/h1-14,18H

InChI Key: MMXYNKLYVRNTCK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C18 H15 N O2

Molecular weight: 277.317

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4,4'-[(pyridin-2-yl)methylene]diphenol
OpenEye OEToolkits	3.1.0.0	4-[(4-hydroxyphenyl)-pyridin-2-yl-methyl]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	Oc1ccc(cc1)C(c1ccc(O)cc1)c1ccccn1
InChI	InChI	1.06	InChI=1S/C18H15NO2/c20-15-8-4-13(5-9-15)18(17-3-1-2-12-19-17)14-6-10-16(21)11-7-14/h1-12,18,20-21H
InChIKey	InChI	1.06	LJROKJGQSPMTKB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)C(c2ccc(O)cc2)c3ccccn3
SMILES	CACTVS	3.385	Oc1ccc(cc1)C(c2ccc(O)cc2)c3ccccn3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)C(c2ccc(cc2)O)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccnc(c1)C(c2ccc(cc2)O)c3ccc(cc3)O

Chemical Database Mapping