ISDA: 9QSI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1I98

IUPAC Name: 1-(3-chlorophenyl)urea

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccccc1

InChI: InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

InChI Key: UHOVQNZJYSORNB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C7 H7 Cl N2 O

Molecular weight: 170.596

Hydrogen Bond Acceptor: 1

Hydrogen Bond Donor: 2

Rotatable Bonds: 1

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-(3-chlorophenyl)urea

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C7H7ClN2O/c8-5-2-1-3-6(4-5)10-7(9)11/h1-4H,(H3,9,10,11)
InChIKey	InChI	1.06	PPCUBWWPGYHEJE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)Nc1cccc(Cl)c1
SMILES	CACTVS	3.385	NC(=O)Nc1cccc(Cl)c1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)NC(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(cc(c1)Cl)NC(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	16075
ZINC	ZINC000000394986
SureChEMBL	SCHEMBL167193