Molecule

ID:107810

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BaO₈S₂
Molecular Mass
483.66
Exact Mass
483.88695628
Charge
0
InChI
InChI=1S/2C6H6O4S.Ba/c2*7-5-3-1-2-4-6(5)11(8,9)10;/h2*1-4,7H,(H,8,9,10);/q;;+2/p-2
InChIKey
SAMQGYDWPDZOHP-UHFFFAOYSA-L
Canonic Smiles
Oc1ccccc1S(=O)(=O)[O-].Oc1ccccc1S(=O)(=O)[O-].[Ba+2]
Isomeric Smiles
[Ba+2].Oc1ccccc1S(=O)(=O)[O-].Oc1ccccc1S(=O)(=O)[O-]
Calculated Properties
JChem
Acid pKa
-2.587012
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.87581104
LogD (pH = 7.4)
-0.8758351
Log P
1.5005872
Molar Refractivity
37.5397
Polarizability
15.532808
Polar Surface Area
77.43
Rotatable Bonds
2
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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