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

Structure

InChI Key UOWCFGBLAMCSFY-UHFFFAOYSA-N
Smiles Nc1nc(S)nc(O)c1N=O
InChI
InChI=1/C4H4N4O2S/c5-2-1(8-10)3(9)7-4(11)6-2/h(H4,5,6,7,9,11)

Physicochemical Descriptors

Property Name Value
Molecular Formula C4H4N4O2S
Molecular Weight 172.01
AlogP 0.45
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 101.46
Heavy Atoms 11.0

Cross References

Resources Reference
CAS NUMBER 1672-48-6
NORMAN SUSDAT