Keyword(s): Human Metabolites
Molecule Category Salt-form
EPA CompTox DTXSID7072125

Structure

InChI Key WAWGVMJAKPOFRZ-UHFFFAOYSA-M
Smiles [Na+].Oc1c2ccc(Nc3nc(F)nc(F)c3Cl)cc2cc(c1)S(=O)(=O)[O-]
InChI
InChI=1S/C14H8ClF2N3O4S/c15-11-12(16)19-14(17)20-13(11)18-7-1-2-9-6(3-7)4-8(5-10(9)21)25(22,23)24/h1-5,21H,(H,18,19,20)(H,22,23,24)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8Cl1F2N3O4S1
Molecular Weight 386.99
AlogP 3.26
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 3.0
Polar Surface Area 112.41
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 70714-71-5
NORMAN SUSDAT
PubChem 101531225
ChemSpider 104428.0