Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID0069830

Structure

InChI Key VUJLMASTRUYUHD-UHFFFAOYSA-N
Smiles CCOC(=O)Nc1cc2c(cc1)c(cc(=O)o2)C(F)(F)F
InChI
InChI=1S/C13H10F3NO4/c1-2-20-12(19)17-7-3-4-8-9(13(14,15)16)6-11(18)21-10(8)5-7/h3-6H,2H2,1H3,(H,17,19)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10F3N1O4
Molecular Weight 301.06
AlogP 3.39
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 72.03
Heavy Atoms 21.0

Cross References

Resources Reference
CAS NUMBER 63450-46-4
NORMAN SUSDAT
PubChem 113207
ChemSpider 101457.0