Molecule

ID:102226

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄CaO₁₀
Molecular Mass
286.24736
Exact Mass
286.02128763
Charge
0
InChI
InChI=1S/2C3H6O4.Ca.2H2O/c2*4-1-2(5)3(6)7;;;/h2*2,4-5H,1H2,(H,6,7);;2*1H2/q;;+2;;/p-2
InChIKey
OKEVQKKVYQHNFW-UHFFFAOYSA-L
Canonic Smiles
OCC(C(=O)O[Ca]OC(=O)C(CO)O)O.O.O
Isomeric Smiles
O.O.OCC(O)C(=O)O[Ca]OC(=O)C(O)CO
Calculated Properties
JChem
Acid pKa
11.692984
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-3.4208002
LogD (pH = 7.4)
-3.4208221
Log P
-3.4208
Molar Refractivity
38.9118
Polarizability
19.051191
Polar Surface Area
133.52
Rotatable Bonds
8
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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