Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID9037038

Structure

InChI Key QUWHIBBGKKRYFW-UHFFFAOYSA-N
Smiles Nc1c(cc(SC#N)cc1)[N+](=O)[O-]
InChI
InChI=1S/C7H5N3O2S/c8-4-13-5-1-2-6(9)7(3-5)10(11)12/h1-3H,9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H5N3O2S1
Molecular Weight 195.01
AlogP 1.75
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 92.95
Heavy Atoms 13.0

Cross References

Resources Reference
CAS NUMBER 54029-45-7
NORMAN SUSDAT
PubChem 104677
ChemSpider 94499.0