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

Structure

InChI Key AYCCQDIBOMUCEW-UHFFFAOYSA-N
Smiles COC(=O)CN(CC(=O)OC)c1sc(C(=O)OC)c(CC(=O)OC)c1C#N
InChI
InChI=1S/C16H18N2O8S/c1-23-11(19)5-9-10(6-17)15(27-14(9)16(22)26-4)18(7-12(20)24-2)8-13(21)25-3/h5,7-8H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O8S1
Molecular Weight 398.08
AlogP 0.27
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 8.0
Polar Surface Area 132.23
Heavy Atoms 27.0

Cross References

Resources Reference
CAS NUMBER 674773-13-8
NORMAN SUSDAT
PubChem 11516837
ChemSpider 9691625.0