Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID90447849

Structure

InChI Key AIQMFFCWDAIGNV-UHFFFAOYSA-N
Smiles CCOC(=O)c1sc(nc1C)-c1ccc(OCC(C)C)c(C=O)c1
InChI
InChI=1S/C18H21NO4S/c1-5-22-18(21)16-12(4)19-17(24-16)13-6-7-15(14(8-13)9-20)23-10-11(2)3/h6-9,11H,5,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21N1O4S1
Molecular Weight 347.12
AlogP 4.14
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 7.0
Polar Surface Area 65.49
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 161798-03-4
NORMAN SUSDAT
PubChem 10904158
ChemSpider 9079418.0