Molecule

ID:126338

General Information
Structure
Molecular Formula
C₁₂H₁₄CaO₁₂
Molecular Mass
390.31036
Exact Mass
390.01111687
Charge
0
InChI
InChI=1S/2C6H8O6.Ca/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5-;/m11./s1
InChIKey
BLORRZQTHNGFTI-ZQGCMTCUSA-L
Canonic Smiles
OC[C@H]([C@H]1OC(=O)C(=C1[O-])O)O.OC[C@H]([C@H]1OC(=O)C(=C1[O-])O)O.[Ca+2]
Isomeric Smiles
OC1=C([O-])[C@@H]([C@H](O)CO)OC1=O.OC1=C([O-])[C@@H]([C@H](O)CO)OC1=O.[Ca+2]
Calculated Properties
JChem
Acid pKa
4.3599176
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-3.082243
LogD (pH = 7.4)
-4.8322015
Log P
-1.9135588
Molar Refractivity
47.5824
Polarizability
14.099697
Polar Surface Area
110.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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