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

Structure

InChI Key POYPKGFSZHXASD-UHFFFAOYSA-N
Smiles O=C(O)C(N)C(SSC(C)(C)C(N)C(=O)O)(C)C
InChI
InChI=1/C10H20N2O4S2/c1-9(2,5(11)7(13)14)17-18-10(3,4)6(12)8(15)16/h5-6H,11-12H2,1-4H3,(H,13,14)(H,15,16)

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H20N2O4S2
Molecular Weight 296.09
AlogP 0.75
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 126.64
Heavy Atoms 18.0

Cross References

Resources Reference
CAS NUMBER 20902-45-8
NORMAN SUSDAT