Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID10190966

Structure

InChI Key GLDUYWAMKOSGDL-UHFFFAOYSA-N
Smiles S=c1sc(Sc2nc3c(s2)cccc3)nn1c1ccccc1
InChI
InChI=1S/C15H9N3S4/c19-15-18(10-6-2-1-3-7-10)17-14(22-15)21-13-16-11-8-4-5-9-12(11)20-13/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H9N3S4
Molecular Weight 358.97
AlogP 5.42
Hydrogen Bond Acceptor 7.0
Number of Rotational Bond 3.0
Polar Surface Area 30.71
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 37525-44-3
NORMAN SUSDAT
PubChem 11970481
ChemSpider 10143864.0