ISDA: 8QM4

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: W5B

IUPAC Name: 3-phenylphenol

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccccc2)cc1

InChI: InChI=1S/C12H10/c1-3-7-11(8-4-1)12-9-5-2-6-10-12/h1-10H

InChI Key: ZUOUZKKEUPVFJK-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H10 O

Molecular weight: 170.207

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-phenylphenol

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H10O/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,13H
InChIKey	InChI	1.06	UBXYXCRCOKCZIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1cccc(c1)c2ccccc2
SMILES	CACTVS	3.385	Oc1cccc(c1)c2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)c2cccc(c2)O

Chemical Database Mapping