Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID7068348

Structure

InChI Key AODYSPVOHILJJE-UHFFFAOYSA-N
Smiles F[B-](F)(F)F.CCOc1cc(Sc2ccc(C)cc2)c(OCC)cc1[N+]#N
InChI
InChI=1S/C17H19N2O2S/c1-4-20-15-11-17(16(21-5-2)10-14(15)19-18)22-13-8-6-12(3)7-9-13/h6-11H,4-5H2,1-3H3/q+1

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H19N2O2S1
Molecular Weight 315.12
AlogP 5.43
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 6.0
Polar Surface Area 46.61
Heavy Atoms 22.0

Cross References

Resources Reference
CAS NUMBER 41749-18-2
NORMAN SUSDAT
PubChem 170571
ChemSpider 149124.0