Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067043

Structure

InChI Key FHYFXVGYNCGBAT-UHFFFAOYSA-N
Smiles NC(=S)c1c(N)ccc(c1)[N+](=O)[O-]
InChI
InChI=1S/C7H7N3O2S/c8-6-2-1-4(10(11)12)3-5(6)7(9)13/h1-3H,8H2,(H2,9,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7N3O2S1
Molecular Weight 197.03
AlogP 1.43
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 93.01
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 25026-97-5
NORMAN SUSDAT
PubChem 3034350
ChemSpider 2298828.0