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

Structure

InChI Key CIVNBJPTGRMGRS-UHFFFAOYSA-N
Smiles FC(F)(F)c1cc(nn1)C(O)=O
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)3-1-2(4(11)12)9-10-3/h1H,(H,9,10)(H,11,12)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H3F3N2O2
Molecular Weight 180.01
AlogP 1.13
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 65.98
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 129768-28-1
NORMAN SUSDAT