Molecule

ID:14054

General Information
Structure
MolImage
Molecular Formula
C₆H₁₂O₄S₂
Molecular Mass
212.28708
Exact Mass
212.01770086
Charge
0
InChI
InChI=1S/C6H12O4S2/c1-2-12(9,10)4-3-11-5-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKey
PZRKCCZGRRTTIQ-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)CCSCC(=O)O
Isomeric Smiles
S(=O)(=O)(CCSCC(=O)O)CC
Calculated Properties
JChem
Acid pKa
3.7171054
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4630475
LogD (pH = 7.4)
-3.9792676
Log P
-0.6807668
Molar Refractivity
48.0601
Polarizability
19.669836
Polar Surface Area
71.44
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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