Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID3068255

Structure

InChI Key HHPCNRKYVYWYAU-UHFFFAOYSA-N
Smiles CCCCCc1ccc(cc1)c1ccc(cc1)C#N
InChI
InChI=1S/C18H19N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h6-13H,2-5H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H19N1
Molecular Weight 249.15
AlogP 4.96
Hydrogen Bond Acceptor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 23.79
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 40817-08-1
NORMAN SUSDAT
PubChem 92319
ChemSpider 83347.0