Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90747694

Structure

InChI Key DMOMZPWPIDCLMB-UHFFFAOYSA-N
Smiles Nc1nc(=O)n(cc1F)C1CS(=O)C(CO)O1
InChI
InChI=1S/C8H10FN3O4S/c9-4-1-12(8(14)11-7(4)10)5-3-17(15)6(2-13)16-5/h1,5-6,13H,2-3H2,(H2,10,11,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H10F1N3O4S1
Molecular Weight 263.04
AlogP -1.2
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 108.43
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 152128-77-3
NORMAN SUSDAT
PubChem 85100454
ChemSpider 57491262.0