Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WRZ63L50ZK
EPA CompTox DTXSID60190436

Structure

InChI Key IOCXBXZBNOYTLQ-UHFFFAOYSA-N
Smiles Nc1cccc(c1N)[N+](=O)[O-]
InChI
InChI=1S/C6H7N3O2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H,7-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H7N3O2
Molecular Weight 153.05
AlogP 0.76
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 95.18
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 3694-52-8
NORMAN SUSDAT
FDA SRS WRZ63L50ZK
PubChem 4359525
ChemSpider 18292.0