Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40181524

Structure

InChI Key WERABQRUGJIMKQ-UHFFFAOYSA-N
Smiles Nc1nc(Cl)ccc1[N+](=O)[O-]
InChI
InChI=1S/C5H4ClN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H4Cl1N3O2
Molecular Weight 173.0
AlogP 1.23
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 82.05
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 27048-04-0
NORMAN SUSDAT
PubChem 2724035
ChemSpider 2006210.0