ISDA: 9VOF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1ES1

IUPAC Name: 4-[(E)-(4-nitrophenyl)diazenyl]-2-oxidanyl-benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(/N=N/c2ccccc2)cc1

InChI: InChI=1S/C12H10N2/c1-3-7-11(8-4-1)13-14-12-9-5-2-6-10-12/h1-10H/b14-13+

InChI Key: DMLAVOWQYNRWNQ-BUHFOSPRSA-N

Physiochemical Descriptor:

Formula: C13 H9 N3 O5

Molecular weight: 287.228

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 5

Heavy Atoms: 21

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-[(~{E})-(4-nitrophenyl)diazenyl]-2-oxidanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H9N3O5/c17-12-7-9(3-6-11(12)13(18)19)15-14-8-1-4-10(5-2-8)16(20)21/h1-7,17H,(H,18,19)/b15-14+
InChIKey	InChI	1.06	WQVKXEGGQPAQMP-CCEZHUSRSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(cc1O)N=Nc2ccc(cc2)[N+]([O-])=O
SMILES	CACTVS	3.385	OC(=O)c1ccc(cc1O)N=Nc2ccc(cc2)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1/N=N/c2ccc(c(c2)O)C(=O)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1N=Nc2ccc(c(c2)O)C(=O)O)[N+](=O)[O-]

Chemical Database Mapping

Database	Reference ID
ZINC	ZINC000004284390
SureChEMBL	SCHEMBL3101571