Molecule

ID:108621

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀Ba₃O₁₄
Molecular Mass
790.1804
Exact Mass
791.722796
Charge
0
InChI
InChI=1S/2C6H8O7.3Ba/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6
InChIKey
PAVWOHWZXOQYDB-UHFFFAOYSA-H
Canonic Smiles
[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ba+2].[Ba+2].[Ba+2]
Isomeric Smiles
[Ba+2].[Ba+2].[Ba+2].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.0479515
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-4.949584
LogD (pH = 7.4)
-9.468992
Log P
-1.3226875
Molar Refractivity
68.1352
Polarizability
14.119506
Polar Surface Area
140.62
Rotatable Bonds
10
Lipinski's Rule of Five
false
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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