ISDA: 8XQZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1LWQ

IUPAC Name: 3-(4-aminophenyl)-2-oxidanylidene-propanoic acid

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: C9 H9 N O3

Molecular weight: 179.173

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 13

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(4-aminophenyl)-2-oxidanylidene-propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H9NO3/c10-7-3-1-6(2-4-7)5-8(11)9(12)13/h1-4H,5,10H2,(H,12,13)
InChIKey	InChI	1.06	HWDZIRSKXFAMFU-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(CC(=O)C(O)=O)cc1
SMILES	CACTVS	3.385	Nc1ccc(CC(=O)C(O)=O)cc1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)C(=O)O)N
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1CC(=O)C(=O)O)N

Chemical Database Mapping