Molecule

ID:108368

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BaO₆S₂
Molecular Mass
451.6612
Exact Mass
451.89712704
Charge
0
InChI
InChI=1S/2C6H6O3S.Ba/c2*7-10(8,9)6-4-2-1-3-5-6;/h2*1-5H,(H,7,8,9);/q;;+2/p-2
InChIKey
ZKGZWXFMFNRPKQ-UHFFFAOYSA-L
Canonic Smiles
[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1.[Ba+2]
Isomeric Smiles
[Ba+2].[O-]S(=O)(=O)c1ccccc1.[O-]S(=O)(=O)c1ccccc1
Calculated Properties
JChem
Acid pKa
-2.3604202
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.2222449
LogD (pH = 7.4)
-1.2222463
Log P
1.1541525
Molar Refractivity
35.5588
Polarizability
14.861816
Polar Surface Area
57.2
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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