Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00167521

Structure

InChI Key SOBQOVZAFJDEJI-UHFFFAOYSA-N
Smiles NC(=O)c1c(N)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O3/c8-6-2-1-4(10(12)13)3-5(6)7(9)11/h1-3H,8H2,(H2,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N3O3
Molecular Weight 181.05
AlogP 1.06
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 113.24
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 16313-65-8
NORMAN SUSDAT
PubChem 97665
ChemSpider 88151.0