Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00199408

Structure

InChI Key MSEDGUHRFPAFFW-UHFFFAOYSA-N
Smiles Cc1nc2c(ccc(=O)[nH]2)c(C)c1
InChI
InChI=1S/C10H10N2O/c1-6-5-7(2)11-10-8(6)3-4-9(13)12-10/h3-5H,1-2H3,(H,11,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10N2O1
Molecular Weight 174.08
AlogP 1.95
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 46.01
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 51420-71-4
NORMAN SUSDAT
PubChem 5374405
ChemSpider 1722632.0