Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7067904

Structure

InChI Key YABQOLANVLHEPV-UHFFFAOYSA-N
Smiles CCCCCCOc1ccc(C=Nc2ccc(cc2)C#N)cc1
InChI
InChI=1S/C20H22N2O/c1-2-3-4-5-14-23-20-12-8-18(9-13-20)16-22-19-10-6-17(15-21)7-11-19/h6-13,16H,2-5,14H2,1H3/b22-16+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H22N2O1
Molecular Weight 306.17
AlogP 5.27
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 8.0
Polar Surface Area 45.38
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 35280-78-5
NORMAN SUSDAT
PubChem 118801
ChemSpider 106158.0