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

Structure

InChI Key CEDLKUWEKFRXRC-UHFFFAOYSA-N
Smiles CCOc1nc(F)cc2n[nH]c(=S)n12
InChI
InChI=1S/C7H7FN4OS/c1-2-13-6-9-4(8)3-5-10-11-7(14)12(5)6/h3H,2H2,1H3,(H,11,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7F1N4O1S1
Molecular Weight 214.03
AlogP 0.95
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.31
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 166524-68-1
NORMAN SUSDAT
PubChem 11806054
ChemSpider 9980719.0