Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID20698882

Structure

InChI Key HEGITGKZHDOFJZ-UHFFFAOYSA-N
Smiles COCc1c(nc(C(C)C)c(C=CC=O)c1-c1ccc(F)cc1)C(C)C
InChI
InChI=1S/C22H26FNO2/c1-14(2)21-18(7-6-12-25)20(16-8-10-17(23)11-9-16)19(13-26-5)22(24-21)15(3)4/h6-12,14-15H,13H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H26F1N1O2
Molecular Weight 355.19
AlogP 5.49
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 7.0
Polar Surface Area 39.19
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 177964-68-0
NORMAN SUSDAT
PubChem 53425450
ChemSpider 8467221.0