Molecule

ID:107373

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈Al₂O₁₈
Molecular Mass
504.223596
Exact Mass
504.012391
Charge
0
InChI
InChI=1S/3C4H6O6.2Al/c3*5-1(3(7)8)2(6)4(9)10;;/h3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;2*+3/p-6
InChIKey
YGIMPIJCOSFCOM-UHFFFAOYSA-H
Canonic Smiles
OC(C(C(=O)[O-])O)C(=O)[O-].OC(C(C(=O)[O-])O)C(=O)[O-].OC(C(C(=O)[O-])O)C(=O)[O-].[AlH3+3].[AlH3+3]
Isomeric Smiles
[AlH3+3].[AlH3+3].OC(C(O)C(=O)[O-])C(=O)[O-].OC(C(O)C(=O)[O-])C(=O)[O-].OC(C(O)C(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.719041
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-5.323427
LogD (pH = 7.4)
-7.890869
Log P
-1.8287998
Molar Refractivity
47.8876
Polarizability
10.630576
Polar Surface Area
120.72
Rotatable Bonds
9
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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