Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0068785

Structure

InChI Key PJPLBHHDTUICNN-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C17H17N/c1-2-3-4-14-5-9-16(10-6-14)17-11-7-15(13-18)8-12-17/h5-12H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H17N1
Molecular Weight 235.14
AlogP 4.57
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 23.79
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 52709-83-8
NORMAN SUSDAT
PubChem 104288
ChemSpider 94148.0