Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9068584

Structure

InChI Key SWACKDWUUGZDRD-UHFFFAOYSA-N
Smiles CCCCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
InChI
InChI=1S/C22H25NO2/c1-2-3-4-5-6-7-8-18-9-13-20(14-10-18)22(24)25-21-15-11-19(17-23)12-16-21/h9-16H,2-8H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25N1O2
Molecular Weight 335.19
AlogP 5.68
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 9.0
Polar Surface Area 50.09
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 50793-86-7
NORMAN SUSDAT
PubChem 170908
ChemSpider 149420.0