Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70214637

Structure

InChI Key TYUHMMUUMWZPDB-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cnc(NC(=O)c2ccccc2)s1
InChI
InChI=1S/C10H7N3O3S/c14-9(7-4-2-1-3-5-7)12-10-11-6-8(17-10)13(15)16/h1-6H,(H,11,12,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7N3O3S1
Molecular Weight 249.02
AlogP 2.69
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 88.62
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 64398-84-1
NORMAN SUSDAT
PubChem 47359
ChemSpider 43104.0