Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2051683

Structure

InChI Key NWMCCMGWYCKNJR-UHFFFAOYSA-N
Smiles CCc1ccc(CC(C)(C)C#N)cc1
InChI
InChI=1S/C13H17N/c1-4-11-5-7-12(8-6-11)9-13(2,3)10-14/h5-8H,4,9H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H17N1
Molecular Weight 187.14
AlogP 3.34
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 23.79
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 134123-93-6
NORMAN SUSDAT
PubChem 164355
ChemSpider 144100.0