Molecule

ID:112852

General Information
Structure
MolImage
Molecular Formula
C₁₆H₃₀CaO₄
Molecular Mass
326.485
Exact Mass
326.17700042
Charge
0
InChI
InChI=1S/2C8H16O2.Ca/c2*1-3-5-6-7(4-2)8(9)10;/h2*7H,3-6H2,1-2H3,(H,9,10);/q;;+2/p-2
InChIKey
LTPCXXMGKDQPAO-UHFFFAOYSA-L
Canonic Smiles
CCCCC(C(=O)[O-])CC.CCCCC(C(=O)[O-])CC.[Ca+2]
Isomeric Smiles
[Ca+2].CCCCC(CC)C(=O)[O-].CCCCC(CC)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
5.144522
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2845745
LogD (pH = 7.4)
0.563084
Log P
2.7984512
Molar Refractivity
51.0862
Polarizability
15.86637
Polar Surface Area
40.13
Rotatable Bonds
10
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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