Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70571737

Structure

InChI Key MZGPCLIDFPCPTI-UHFFFAOYSA-N
Smiles Cn1cc(C(Cl)=O)c(n1)C(F)F
InChI
InChI=1S/C6H5ClF2N2O/c1-11-2-3(5(7)12)4(10-11)6(8)9/h2,6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5Cl1F2N2O1
Molecular Weight 194.01
AlogP 1.74
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 34.89
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 141573-96-8
NORMAN SUSDAT
PubChem 15340110
ChemSpider 13812593.0