Keyword(s): Human Metabolites
Molecule Category Free-form
UNII WAH5515N4U
EPA CompTox DTXSID10869766

Structure

InChI Key YHKBGVDUSSWOAB-UHFFFAOYSA-N
Smiles Cc1nn(-c2cc(CC(Cl)C(O)=O)c(Cl)cc2F)c(=O)n1C(F)F
InChI
InChI=1S/C13H10Cl2F3N3O3/c1-5-19-21(13(24)20(5)12(17)18)10-3-6(2-8(15)11(22)23)7(14)4-9(10)16/h3-4,8,12H,2H2,1H3,(H,22,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10Cl2F3N3O3
Molecular Weight 383.01
AlogP 2.76
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 77.12
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 128621-72-7
NORMAN SUSDAT
FDA SRS WAH5515N4U
PubChem 443229
ChemSpider 391493.0