Molecule

ID:87178

General Information
Structure
Molecular Formula
C₁₂H₁₀O₆S₂
Molecular Mass
314.3342
Exact Mass
313.99188004
Charge
0
InChI
InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)
InChIKey
ABSXMLODUTXQDJ-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)c1ccc(cc1)c1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)c1ccc(cc1)S(=O)(=O)O)O
Calculated Properties
JChem
Acid pKa
-2.559055
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.7705078
LogD (pH = 7.4)
-2.7705128
Log P
1.9822847
Molar Refractivity
72.4392
Polarizability
30.477888
Polar Surface Area
108.74
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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