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

Structure

InChI Key FYOWOHMZNWQLFG-UHFFFAOYSA-N
Smiles NNc1c(Cl)cc(cc1Cl)C(F)(F)F
InChI
InChI=1S/C7H5Cl2F3N2/c8-4-1-3(7(10,11)12)2-5(9)6(4)14-13/h1-2,14H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5Cl2F3N2
Molecular Weight 243.98
AlogP 3.3
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 38.05
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 86398-94-9
NORMAN SUSDAT