Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0067975

Structure

InChI Key JWLPZJPDDBBWQD-UHFFFAOYSA-N
Smiles CCCCOc1ccc(C=Nc2ccc(cc2)C#N)cc1
InChI
InChI=1S/C18H18N2O/c1-2-3-12-21-18-10-6-16(7-11-18)14-20-17-8-4-15(13-19)5-9-17/h4-11,14H,2-3,12H2,1H3/b20-14+

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H18N2O1
Molecular Weight 278.14
AlogP 4.49
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 6.0
Polar Surface Area 45.38
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 36405-17-1
NORMAN SUSDAT
PubChem 118967
ChemSpider 20475846.0