Molecule

ID:109068

General Information
Structure
MolImage
Molecular Formula
C₆H₈O₆S
Molecular Mass
208.18912
Exact Mass
208.00415898
Charge
0
InChI
InChI=1S/C6H8O6S/c7-4(8)1-3(6(11)12)13-2-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
JPHVSDWIWBDHOC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSC(C(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)CSC(CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.197481
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-4.814617
LogD (pH = 7.4)
-9.333554
Log P
-0.5161693
Molar Refractivity
41.8854
Polarizability
16.775723
Polar Surface Area
111.9
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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