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

Structure

InChI Key UXDWYQAXEGVSPS-GFUIURDCSA-N
Smiles FC(F)(F)[C@]1(NC(=O)Nc2ccc(Cl)cc12)C=CC3CC3
InChI
InChI=1S/C14H12ClF3N2O/c15-9-3-4-11-10(7-9)13(14(16,17)18,20-12(21)19-11)6-5-8-1-2-8/h3-8H,1-2H2,(H2,19,20,21)/b6-5+/t13-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12Cl1F3N2O1
Molecular Weight 316.06
AlogP 4.21
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 44.62
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 214287-99-7
NORMAN SUSDAT