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

Structure

InChI Key JYTPTLJKVSVQDW-UHFFFAOYSA-N
Smiles O=C(OCC)C=C1SCC(=O)N1CC
InChI
InChI=1/C9H13NO3S/c1-3-10-7(11)6-14-8(10)5-9(12)13-4-2/h5H,3-4,6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H13NO3S
Molecular Weight 215.06
AlogP 0.99
Hydrogen Bond Acceptor 4.0
Number of Rotational Bond 3.0
Polar Surface Area 46.61
Heavy Atoms 14.0

Cross References

Resources Reference
CAS NUMBER 36958-87-9
NORMAN SUSDAT
PubChem 198172