ISDA: 9REV

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JFC

IUPAC Name: 2-oxidanyl-5-[(phenylmethyl)carbamoylamino]benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1ccccc1)Nc1ccccc1

InChI: InChI=1S/C14H14N2O/c17-14(16-13-9-5-2-6-10-13)15-11-12-7-3-1-4-8-12/h1-10H,11H2,(H2,15,16,17)

InChI Key: XXFBRXQVPJVXFB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C15 H14 N2 O4

Molecular weight: 286.283

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-oxidanyl-5-[(phenylmethyl)carbamoylamino]benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C15H14N2O4/c18-13-7-6-11(8-12(13)14(19)20)17-15(21)16-9-10-4-2-1-3-5-10/h1-8,18H,9H2,(H,19,20)(H2,16,17,21)
InChIKey	InChI	1.06	PNEHSISUXMYKOH-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(NC(=O)NCc2ccccc2)ccc1O
SMILES	CACTVS	3.385	OC(=O)c1cc(NC(=O)NCc2ccccc2)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC(=O)Nc2ccc(c(c2)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CNC(=O)Nc2ccc(c(c2)C(=O)O)O

Chemical Database Mapping

Database	Reference ID
PubChem	61182525