Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID80408707

Structure

InChI Key LWLLHOVWIFISMG-UHFFFAOYSA-N
Smiles CCOC(=O)c1cn(CC)c2c(F)c(F)c(F)cc2c1=O
InChI
InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12F3N1O3
Molecular Weight 299.08
AlogP 2.62
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 48.3
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 100501-62-0
NORMAN SUSDAT
PubChem 5140913
ChemSpider 4314656.0