ISDA: 9SW9

A1JQ2
EDO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQ2

IUPAC Name: p-Nitrocinnamic 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 H7 N O4

Molecular weight: 193.156

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(~{E})-3-(4-nitrophenyl)prop-2-enoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+
InChIKey	InChI	1.06	XMMRNCHTDONGRJ-ZZXKWVIFSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)/C=C/c1ccc(cc1)[N+]([O-])=O
SMILES	CACTVS	3.385	OC(=O)C=Cc1ccc(cc1)[N+]([O-])=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1/C=C/C(=O)O)[N+](=O)[O-]
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1C=CC(=O)O)[N+](=O)[O-]