Molecule

ID:130889

General Information
Structure
MolImage
Molecular Formula
C₆H₂₀CaO₁₁
Molecular Mass
308.2944
Exact Mass
308.06315244
Charge
0
InChI
InChI=1S/2C3H6O3.Ca.5H2O/c2*1-2(4)3(5)6;;;;;;/h2*2,4H,1H3,(H,5,6);;5*1H2/q;;+2;;;;;/p-2/t2*2-;;;;;;/m00....../s1
InChIKey
HPVJXNNKHRNBOY-VFGZHDCSSA-L
Canonic Smiles
C[C@@H](C(=O)O[Ca]OC(=O)[C@@H](O)C)O.O.O.O.O.O
Isomeric Smiles
C[C@@H](C(=O)O[Ca]OC(=O)[C@H](C)O)O.O.O.O.O.O
Calculated Properties
JChem
Acid pKa
12.747701
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.2496
LogD (pH = 7.4)
-1.249602
Log P
-1.2496
Molar Refractivity
35.8244
Polarizability
17.578901
Polar Surface Area
93.06
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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