Molecule

ID:102151

General Information
Structure
Molecular Formula
C₁₂H₁₈CaO₁₄
Molecular Mass
426.34092
Exact Mass
426.03224624
Charge
0
InChI
InChI=1S/2C6H10O7.Ca/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-4,7-10H,1H2,(H,12,13);/q;;+2/p-2
InChIKey
NNLOHLDVJGPUFR-UHFFFAOYSA-L
Canonic Smiles
OCC(C(C(C(=O)C(=O)O[Ca]OC(=O)C(=O)C(C(C(CO)O)O)O)O)O)O
Isomeric Smiles
OCC(O)C(O)C(O)C(=O)C(=O)O[Ca]OC(=O)C(=O)C(O)C(O)C(O)CO
Calculated Properties
JChem
Acid pKa
8.474023
H Acceptors
12
H Donor
8
LogD (pH = 5.5)
-3.7630606
LogD (pH = 7.4)
-3.7984426
Log P
-3.7626
Molar Refractivity
73.4538
Polarizability
33.097187
Polar Surface Area
248.58
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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