Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID30239609

Structure

InChI Key XRSCWCVKLXEFJB-UHFFFAOYSA-N
Smiles CCCCCCCC(=O)Oc1ccc(cc1)C#N
InChI
InChI=1S/C15H19NO2/c1-2-3-4-5-6-7-15(17)18-14-10-8-13(12-16)9-11-14/h8-11H,2-7H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H19N1O2
Molecular Weight 245.14
AlogP 3.82
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 50.09
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 93777-17-4
NORMAN SUSDAT
PubChem 523083
ChemSpider 456288.0