Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068896

Structure

InChI Key OSPPRBGGVRKEJL-UHFFFAOYSA-N
Smiles CC(=O)Nc1ccc(cc1N)[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O3/c1-5(12)10-8-3-2-6(11(13)14)4-7(8)9/h2-4H,9H2,1H3,(H,10,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9N3O3
Molecular Weight 195.06
AlogP 1.78
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 101.75
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 53987-32-9
NORMAN SUSDAT
PubChem 5484716
ChemSpider 2968459.0