Molecule

ID:109283

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₁AlO₅
Molecular Mass
330.395878
Exact Mass
330.19868772
Charge
0
InChI
InChI=1S/2C8H16O2.Al.H2O/c2*1-3-5-6-7(4-2)8(9)10;;/h2*7H,3-6H2,1-2H3,(H,9,10);;1H2/q;;+3;/p-3
InChIKey
ITXFWNWNWXSDBB-UHFFFAOYSA-K
Canonic Smiles
CCCCC(C(=O)O[Al](OC(=O)C(CCCC)CC)O)CC
Isomeric Smiles
CCCCC(CC)C(=O)O[Al](O)OC(=O)C(CC)CCCC
Calculated Properties
JChem
Acid pKa
13.575832
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
5.152
LogD (pH = 7.4)
5.1519995
Log P
5.152
Molar Refractivity
81.2076
Polarizability
34.886555
Polar Surface Area
72.83
Rotatable Bonds
14
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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