Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00945285

Structure

InChI Key QDKKMCUNXYYFMC-KPKJPENVSA-N
Smiles N#CC(=CC1CC2C=CC1C2)C(=O)OCC
InChI
InChI=1/C13H15NO2/c1-2-16-13(15)12(8-14)7-11-6-9-3-4-10(11)5-9/h3-4,7,9-11H,2,5-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H15NO2
Molecular Weight 217.11
AlogP 2.21
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 22629-06-7
NORMAN SUSDAT
PubChem 21116652