ISDA: 21DH

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1MC1

IUPAC Name: 1-(4-hydroxyphenyl)-3-phenyl-urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(Nc1ccccc1)Nc1ccccc1

InChI: InChI=1S/C13H12N2O/c16-13(14-11-7-3-1-4-8-11)15-12-9-5-2-6-10-12/h1-10H,(H2,14,15,16)

InChI Key: GWEHVDNNLFDJLR-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H12 N2 O2

Molecular weight: 228.247

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(4-hydroxyphenyl)-3-phenyl-urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H12N2O2/c16-12-8-6-11(7-9-12)15-13(17)14-10-4-2-1-3-5-10/h1-9,16H,(H2,14,15,17)
InChIKey	InChI	1.06	BNIXCWKOADUVSB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Oc1ccc(NC(=O)Nc2ccccc2)cc1
SMILES	CACTVS	3.385	Oc1ccc(NC(=O)Nc2ccccc2)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NC(=O)Nc2ccc(cc2)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)NC(=O)Nc2ccc(cc2)O

Chemical Database Mapping