Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50177716

Structure

InChI Key CENBTULRDDPOGR-UHFFFAOYSA-N
Smiles Cc1c(c2c(cc1)nccc2)[N+](=O)[O-]
InChI
InChI=1S/C10H8N2O2/c1-7-4-5-9-8(3-2-6-11-9)10(7)12(13)14/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8N2O2
Molecular Weight 188.06
AlogP 2.45
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 56.03
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 23141-61-9
NORMAN SUSDAT
PubChem 90009
ChemSpider 81018.0