Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 6X5DO0I08Z
EPA CompTox DTXSID4034528

Structure

InChI Key QNXAVFXEJCPCJO-UHFFFAOYSA-N
Smiles CCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc1c(Cl)cccc1Cl
InChI
InChI=1S/C13H10Cl2FN5O3S/c1-2-24-13-17-9(16)6-10-18-12(19-21(10)13)25(22,23)20-11-7(14)4-3-5-8(11)15/h3-6,20H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H10Cl2F1N5O3S1
Molecular Weight 404.99
AlogP 2.77
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 98.48
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 145701-21-9
NORMAN SUSDAT
FDA SRS 6X5DO0I08Z
PubChem 3081304
ChemSpider 2338933.0