Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID4068583

Structure

InChI Key DEUWEGPRKHPNKB-UHFFFAOYSA-N
Smiles CCCCCCc1ccc(cc1)C(=O)Oc1ccc(cc1)C#N
InChI
InChI=1S/C20H21NO2/c1-2-3-4-5-6-16-7-11-18(12-8-16)20(22)23-19-13-9-17(15-21)10-14-19/h7-14H,2-6H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H21N1O2
Molecular Weight 307.16
AlogP 4.9
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 50.09
Heavy Atoms 23.0

Cross References

Resources Reference
CAS NUMBER 50793-85-6
NORMAN SUSDAT
PubChem 170907
ChemSpider 149419.0