Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 9CBM60191Z
EPA CompTox DTXSID6046391

Structure

InChI Key UJRRDDHEMZLWFI-UHFFFAOYSA-N
Smiles CC(=O)Nc1ncc(s1)[N+](=O)[O-]
InChI
InChI=1S/C5H5N3O3S/c1-3(9)7-5-6-2-4(12-5)8(10)11/h2H,1H3,(H,6,7,9)

Physicochemical Descriptors

Property Name Value
Molecular Formula C5H5N3O3S1
Molecular Weight 187.01
AlogP 1.66
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 88.62
Heavy Atoms 12.0

Cross References

Resources Reference
CAS NUMBER 140-40-9
NORMAN SUSDAT
FDA SRS 9CBM60191Z
PubChem 8798
ChemSpider 8468.0