Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID2068131

Structure

InChI Key MOXOWUJNSDTVNT-UHFFFAOYSA-N
Smiles CCCCCCc1ccc(C=Nc2ccc(cc2)C#N)cc1
InChI
InChI=1S/C20H22N2/c1-2-3-4-5-6-17-7-9-19(10-8-17)16-22-20-13-11-18(15-21)12-14-20/h7-14,16H,2-6H2,1H3/b22-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N2
Molecular Weight 290.18
AlogP 5.43
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 36.15
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 38690-78-7
NORMAN SUSDAT
PubChem 170099
ChemSpider 148740.0