ISDA: 3KVK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6X1

IUPAC Name: 2-{[(3,5-dichlorophenyl)carbamoyl]amino}benzoic acid

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: C14 H10 Cl2 N2 O3

Molecular weight: 325.147

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 3

Rotatable Bonds: 3

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	1.6.1	2-[(3,5-dichlorophenyl)carbamoylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES_CANONICAL	CACTVS	3.352	OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2
SMILES	CACTVS	3.352	OC(=O)c1ccccc1NC(=O)Nc2cc(Cl)cc(Cl)c2
SMILES_CANONICAL	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)Cl
SMILES	OpenEye OEToolkits	1.7.0	c1ccc(c(c1)C(=O)O)NC(=O)Nc2cc(cc(c2)Cl)Cl
InChI	InChI	1.03	InChI=1S/C14H10Cl2N2O3/c15-8-5-9(16)7-10(6-8)17-14(21)18-12-4-2-1-3-11(12)13(19)20/h1-7H,(H,19,20)(H2,17,18,21)
InChIKey	InChI	1.03	PIWYMPXOKMFVER-UHFFFAOYSA-N

Chemical Database Mapping

Database	Reference ID
PubChem	44631845
SureChEMBL	SCHEMBL11983339