Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID401208356

Structure

InChI Key NDCZMOSQVJGZCK-PLNGDYQASA-N
Smiles CCOC(=O)C=C(/NC)C(F)(F)F
InChI
InChI=1S/C7H10F3NO2/c1-3-13-6(12)4-5(11-2)7(8,9)10/h4,11H,3H2,1-2H3/b5-4-

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H10F3N1O2
Molecular Weight 197.07
AlogP 1.22
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 38.33
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 507448-65-9
NORMAN SUSDAT
PubChem 5706459
ChemSpider 4645903.0