Keyword(s): Human Metabolites
Molecule Category Free-form
UNII D2RMC3ST7Z
EPA CompTox DTXSID9069556

Structure

InChI Key SOWIEKUNTPLSOC-UHFFFAOYSA-N
Smiles COc1cc2c(cc1OC)nc(C)s2
InChI
InChI=1S/C10H11NO2S/c1-6-11-7-4-8(12-2)9(13-3)5-10(7)14-6/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O2S1
Molecular Weight 209.05
AlogP 2.62
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 2.0
Polar Surface Area 31.35
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 62306-04-1
NORMAN SUSDAT
FDA SRS D2RMC3ST7Z
PubChem 112829
ChemSpider 87698.0