Molecule

ID:54797

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀CaO₁₀S₂
Molecular Mass
418.4098
Exact Mass
417.9341295
Charge
0
InChI
InChI=1S/2C6H6O5S.Ca/c2*7-4-1-2-5(8)6(3-4)12(9,10)11;/h2*1-3,7-8H,(H,9,10,11);/q;;+2/p-2
InChIKey
QGNBTYAQAPLTMX-UHFFFAOYSA-L
Canonic Smiles
Oc1ccc(c(c1)S(=O)(=O)[O-])O.Oc1ccc(c(c1)S(=O)(=O)[O-])O.[Ca+2]
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1O)O)[O-].S(=O)(=O)(c1cc(ccc1O)O)[O-].[Ca+2]
Calculated Properties
JChem
Acid pKa
-2.776089
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.1794156
LogD (pH = 7.4)
-1.1824791
Log P
1.1970218
Molar Refractivity
39.5206
Polarizability
16.218145
Polar Surface Area
97.66
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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