Keyword(s): Human Metabolites
Molecule Category Free-form
UNII BCA5C4BG4D
EPA CompTox DTXSID3061760

Structure

InChI Key FKXPOWALVWGYNT-UHFFFAOYSA-N
Smiles Cc1c(C)c2c(nc1)c(ccc2)[N+](=O)[O-]
InChI
InChI=1S/C11H10N2O2/c1-7-6-12-11-9(8(7)2)4-3-5-10(11)13(14)15/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H10N2O2
Molecular Weight 202.07
AlogP 2.76
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 56.03
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 1531-20-0
NORMAN SUSDAT
FDA SRS BCA5C4BG4D
PubChem 73740
ChemSpider 66382.0