Keyword(s): Human Metabolites
Molecule Category Free-form
UNII SE56M5KS9T
EPA CompTox DTXSID4068458

Structure

InChI Key AJGJUXSVUPXOHL-UHFFFAOYSA-N
Smiles Nc1c(ccc(Sc2ccccc2)c1)[N+](=O)[O-]
InChI
InChI=1S/C12H10N2O2S/c13-11-8-10(6-7-12(11)14(15)16)17-9-4-2-1-3-5-9/h1-8H,13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H10N2O2S1
Molecular Weight 246.05
AlogP 3.33
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 69.16
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 43156-47-4
NORMAN SUSDAT
FDA SRS SE56M5KS9T
PubChem 170737
ChemSpider 149270.0