Molecule

ID:85610

General Information
Structure
MolImage
Molecular Formula
C₁₀H₆Na₂O₆S₂
Molecular Mass
332.26058
Exact Mass
331.94011847
Charge
0
InChI
InChI=1S/C10H8O6S2.2Na/c11-17(12,13)9-3-1-7-2-4-10(18(14,15)16)6-8(7)5-9;;/h1-6H,(H,11,12,13)(H,14,15,16);;/q;2*+1/p-2
InChIKey
XOIWXJSPLXGSLZ-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)c1ccc2c(c1)cc(cc2)S(=O)(=O)[O-].[Na+].[Na+]
Isomeric Smiles
S(=O)(=O)(c1cc2cc(ccc2cc1)S(=O)(=O)[O-])[O-].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-2.7689772
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-3.4282582
LogD (pH = 7.4)
-3.4282615
Log P
1.324536
Molar Refractivity
61.5098
Polarizability
26.884678
Polar Surface Area
114.4
Rotatable Bonds
2
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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