ISDA: 9WB2

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EVS

IUPAC Name: 4-[(4-hydroxyphenyl)-phenyl-amino]phenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(N(c2ccccc2)c2ccccc2)cc1

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

InChI Key: ODHXBMXNKOYIBV-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
OpenEye OEToolkits	2.0.7	4-[(4-hydroxyphenyl)-phenyl-amino]phenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C18H15NO2/c20-17-10-6-15(7-11-17)19(14-4-2-1-3-5-14)16-8-12-18(21)13-9-16/h1-13,20-21H
InChIKey	InChI	1.06	GBRCXEWTBPLZEW-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(cc1)N(c2ccccc2)c3ccc(O)cc3
SMILES	CACTVS	3.385	Oc1ccc(cc1)N(c2ccccc2)c3ccc(O)cc3
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N(c2ccc(cc2)O)c3ccc(cc3)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)N(c2ccc(cc2)O)c3ccc(cc3)O