ISDA: 9S40

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JLM

IUPAC Name: 2-oxidanyl-5-(2-phenylethylcarbamoylamino)benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccccc1)Nc1ccccc1

InChI: InChI=1S/C15H16N2O/c18-15(17-14-9-5-2-6-10-14)16-12-11-13-7-3-1-4-8-13/h1-10H,11-12H2,(H2,16,17,18)

InChI Key: IAJCQLOENFFYTI-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C16 H16 N2 O4

Molecular weight: 300.309

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 4

Rotatable Bonds: 6

Heavy Atoms: 22

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-oxidanyl-5-(2-phenylethylcarbamoylamino)benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C16H16N2O4/c19-14-7-6-12(10-13(14)15(20)21)18-16(22)17-9-8-11-4-2-1-3-5-11/h1-7,10,19H,8-9H2,(H,20,21)(H2,17,18,22)
InChIKey	InChI	1.06	IXLOJWKZLRJEEN-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(NC(=O)NCCc2ccccc2)ccc1O
SMILES	CACTVS	3.385	OC(=O)c1cc(NC(=O)NCCc2ccccc2)ccc1O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCNC(=O)Nc2ccc(c(c2)C(=O)O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCNC(=O)Nc2ccc(c(c2)C(=O)O)O