Keyword(s): Human Metabolites
Molecule Category Free-form
UNII NCW3FX3SKP
EPA CompTox DTXSID6071611

Structure

InChI Key XFLPCFACRGFFQN-UHFFFAOYSA-N
Smiles Cc1c(C)c2cccnc2c(c1)[N+](=O)[O-]
InChI
InChI=1S/C11H10N2O2/c1-7-6-10(13(14)15)11-9(8(7)2)4-3-5-12-11/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 68527-68-4
NORMAN SUSDAT
FDA SRS NCW3FX3SKP
PubChem 110464
ChemSpider 95520.0