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

Structure

InChI Key OGAZOYHQFBSRMC-UHFFFAOYSA-N
Smiles CCOC(=O)c1sc(nc1C)-c1ccc(OCC(C)C)c(c1)C#N
InChI
InChI=1S/C18H20N2O3S/c1-5-22-18(21)16-12(4)20-17(24-16)13-6-7-15(14(8-13)9-19)23-10-11(2)3/h6-8,11H,5,10H2,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H20N2O3S1
Molecular Weight 344.12
AlogP 4.2
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 6.0
Polar Surface Area 72.21
Heavy Atoms 24.0

Cross References

Resources Reference
CAS NUMBER 160844-75-7
NORMAN SUSDAT
PubChem 9884549
ChemSpider 8060223.0