Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9075325

Structure

InChI Key GLVSVKSIYXDZHY-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc2c(cc1)C(=O)c1ccccc21
InChI
InChI=1S/C13H7NO3/c15-13-10-4-2-1-3-9(10)12-7-8(14(16)17)5-6-11(12)13/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H7N1O3
Molecular Weight 225.04
AlogP 2.81
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 60.21
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 42135-22-8
NORMAN SUSDAT
PubChem 39141
ChemSpider 35809.0