Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7069285

Structure

InChI Key XFMPTZWVMVMELB-UHFFFAOYSA-N
Smiles CCCc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C16H15N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h4-11H,2-3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H15N1
Molecular Weight 221.12
AlogP 4.18
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 23.79
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 58743-76-3
NORMAN SUSDAT
PubChem 93891
ChemSpider 84743.0