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

Structure

InChI Key JMRWLRFPUMZEGA-UHFFFAOYSA-N
Smiles CCOc1ccc2N(C)C(=O)C(C)c2c1
InChI
InChI=1S/C12H15NO2/c1-4-15-9-5-6-11-10(7-9)8(2)12(14)13(11)3/h5-8H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15N1O2
Molecular Weight 205.11
AlogP 2.17
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 29.54
Heavy Atoms 15.0

Cross References

Resources Reference
CAS NUMBER 131057-63-1
NORMAN SUSDAT
PubChem 10976612
ChemSpider 9151813.0