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

Structure

InChI Key IQXGKIDXUFMKPE-WEVVVXLNSA-N
Smiles N#CC(=CC1=CC=C(C=C1Br)C(F)(F)F)C(=O)OCC
InChI
InChI=1/C13H9BrF3NO2/c1-2-20-12(19)9(7-18)5-8-3-4-10(6-11(8)14)13(15,16)17/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9BrF3NO2
Molecular Weight 346.98
AlogP 3.94
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 50.09
Heavy Atoms 20.0

Cross References

Resources Reference
CAS NUMBER 85118-34-9
NORMAN SUSDAT
PubChem 6366038