Keyword(s): Human Metabolites
Molecule Category Free-form
UNII 1E3KG5FWDB
EPA CompTox DTXSID50197257

Structure

InChI Key OOVJCSPCMCAXEX-UHFFFAOYSA-N
Smiles CN(C)CCOCCOC(=O)N1c2ccccc2Sc2ccccc12
InChI
InChI=1S/C19H22N2O3S/c1-20(2)11-12-23-13-14-24-19(22)21-15-7-3-5-9-17(15)25-18-10-6-4-8-16(18)21/h3-10H,11-14H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H22N2O3S1
Molecular Weight 358.14
AlogP 4.0
Hydrogen Bond Acceptor 5.0
Number of Rotational Bond 6.0
Polar Surface Area 42.01
Heavy Atoms 25.0

Cross References

Resources Reference
CAS NUMBER 477-93-0
NORMAN SUSDAT
FDA SRS 1E3KG5FWDB
PubChem 10610
ChemSpider 10165.0