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

Structure

InChI Key IMUSLIHRIYOHEV-ZETCQYMHSA-N
Smiles CSCC[C@H](NC(=O)OC(C)(C)C)C(=O)O
InChI
InChI=1/C10H19NO4S/c1-10(2,3)15-9(14)11-7(8(12)13)5-6-16-4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H19NO4S
Molecular Weight 249.1
AlogP 1.92
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 5.0
Polar Surface Area 79.12
Heavy Atoms 16.0

Cross References

Resources Reference
CAS NUMBER 2488-15-5
NORMAN SUSDAT