Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID50621709

Structure

InChI Key WLOQDGSMJNYRRC-UHFFFAOYSA-N
Smiles CCOC(=O)c1cnc(SC)nc1NCc1ccc(OC)c(Cl)c1
InChI
InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18Cl1N3O3S1
Molecular Weight 367.08
AlogP 3.07
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 6.0
Polar Surface Area 76.57
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 330785-81-4
NORMAN SUSDAT
PubChem 22025927
ChemSpider 10763353.0