Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1068518

Structure

InChI Key FCQPUXSTFWFVHK-UHFFFAOYSA-N
Smiles CCCCCc1ccc(C=Nc2ccc(cc2)C#N)cc1
InChI
InChI=1S/C19H20N2/c1-2-3-4-5-16-6-8-18(9-7-16)15-21-19-12-10-17(14-20)11-13-19/h6-13,15H,2-5H2,1H3/b21-15+

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N2
Molecular Weight 276.16
AlogP 5.04
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 36.15
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 49763-60-2
NORMAN SUSDAT
PubChem 170810
ChemSpider 149336.0