Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID40189525

Structure

InChI Key TYBYHEXFKFLRFT-UHFFFAOYSA-N
Smiles Nc1c(ccc2ncccc12)[N+](=O)[O-]
InChI
InChI=1S/C9H7N3O2/c10-9-6-2-1-5-11-7(6)3-4-8(9)12(13)14/h1-5H,10H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H7N3O2
Molecular Weight 189.05
AlogP 1.73
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 82.05
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 35975-00-9
NORMAN SUSDAT
PubChem 118901
ChemSpider 106246.0