Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068130

Structure

InChI Key XQRFASOUJIKXRE-UHFFFAOYSA-N
Smiles CCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
InChI
InChI=1S/C18H17NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H17N1O2
Molecular Weight 279.13
AlogP 4.12
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 50.09
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 38690-77-6
NORMAN SUSDAT
PubChem 170098
ChemSpider 148739.0