Molecule

ID:107016

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀CaO₆
Molecular Mass
218.218
Exact Mass
218.01032902
Charge
0
InChI
InChI=1S/2C3H6O3.Ca/c2*1-2(4)3(5)6;/h2*2,4H,1H3,(H,5,6);/q;;+2/p-2/t2*2-;/m00./s1
InChIKey
MKJXYGKVIBWPFZ-CEOVSRFSSA-L
Canonic Smiles
C[C@@H](C(=O)[O-])O.C[C@@H](C(=O)[O-])O.[Ca+2]
Isomeric Smiles
C[C@H](O)C(=O)[O-].[Ca+2].C[C@H](O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.7849424
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1885695
LogD (pH = 7.4)
-3.7410624
Log P
-0.4718295
Molar Refractivity
29.6769
Polarizability
7.4274864
Polar Surface Area
60.36
Rotatable Bonds
2
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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