Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068132

Structure

InChI Key WNPUCDQWHSMXIN-UHFFFAOYSA-N
Smiles CCCc1ccc(C=Nc2ccc(cc2)C#N)cc1
InChI
InChI=1S/C17H16N2/c1-2-3-14-4-6-16(7-5-14)13-19-17-10-8-15(12-18)9-11-17/h4-11,13H,2-3H2,1H3/b19-13+

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H16N2
Molecular Weight 248.13
AlogP 4.26
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 36.15
Heavy Atoms 19.0

Cross References

Resources Reference
CAS NUMBER 38690-79-8
NORMAN SUSDAT
PubChem 170100
ChemSpider 148741.0