Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID5068150

Structure

InChI Key SSXNTGYQTHBGCL-UHFFFAOYSA-N
Smiles Cc1nc(=O)c(OS(=O)(=O)O)c(N)[nH]1
InChI
InChI=1S/C5H7N3O5S/c1-2-7-4(6)3(5(9)8-2)13-14(10,11)12/h1H3,(H,10,11,12)(H3,6,7,8,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H7N3O5S1
Molecular Weight 221.01
AlogP -0.75
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 135.63
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 38953-40-1
NORMAN SUSDAT
PubChem 101433
ChemSpider 91657.0