Molecule

ID:108470

General Information
Structure
MolImage
Molecular Formula
C₅₄H₁₀₂AlO₉
Molecular Mass
922.363818
Exact Mass
921.73392347
Charge
0
InChI
InChI=1S/3C18H34O3.Al/c3*1-2-3-4-11-14-17(19)15-12-9-7-5-6-8-10-13-16-18(20)21;/h3*9,12,17,19H,2-8,10-11,13-16H2,1H3,(H,20,21);/q;;;+3/p-3
InChIKey
RGSWBTSJNLYXFQ-UHFFFAOYSA-K
Canonic Smiles
CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.CCCCCCC(C/C=C/CCCCCCCC(=O)[O-])O.[AlH3+3]
Isomeric Smiles
[AlH3+3].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-].CCCCCCC(O)C/C=C/CCCCCCCC(=O)[O-]
Calculated Properties
JChem
Acid pKa
4.9881673
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7691464
LogD (pH = 7.4)
3.01549
Log P
5.39708
Molar Refractivity
99.9088
Polarizability
34.66054
Polar Surface Area
60.36
Rotatable Bonds
45
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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