Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID70240416

Structure

InChI Key LREZZORMGAZWDF-UHFFFAOYSA-N
Smiles C(Oc1nsc2ccccc12)N1CCOCC1
InChI
InChI=1S/C12H14N2O2S/c1-2-4-11-10(3-1)12(13-17-11)16-9-14-5-7-15-8-6-14/h1-4H,5-9H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14N2O2S1
Molecular Weight 250.08
AlogP 1.96
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 3.0
Polar Surface Area 34.59
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 94087-27-1
NORMAN SUSDAT
PubChem 16205954
ChemSpider 17334134.0