Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20180712

Structure

InChI Key RIZOSFDXIXBLIP-UHFFFAOYSA-N
Smiles CNc1c(C)cc2c(C)cc(=O)oc2c1
InChI
InChI=1S/C12H13NO2/c1-7-5-12(14)15-11-6-10(13-3)8(2)4-9(7)11/h4-6,13H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H13N1O2
Molecular Weight 203.09
AlogP 2.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 42.24
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 26078-24-0
NORMAN SUSDAT
PubChem 33293
ChemSpider 30752.0