Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID00356837

Structure

InChI Key TZSXJUSNOOBBOP-UHFFFAOYSA-N
Smiles CCOC(=O)c1cn2C(C)COc3c(F)c(F)cc(c23)c1=O
InChI
InChI=1S/C15H13F2NO4/c1-3-21-15(20)9-5-18-7(2)6-22-14-11(17)10(16)4-8(12(14)18)13(9)19/h4-5,7H,3,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H13F2N1O4
Molecular Weight 309.08
AlogP 2.41
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 2.0
Polar Surface Area 57.53
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 106939-34-8
NORMAN SUSDAT
PubChem 3751628
ChemSpider 2981086.0