Molecule

ID:69868

General Information
Structure
Molecular Formula
C₁₂H₁₄CaO₄
Molecular Mass
262.31516
Exact Mass
262.05179991
Charge
0
InChI
InChI=1S/2C6H8O2.Ca/c2*1-2-3-4-5-6(7)8;/h2*2-5H,1H3,(H,7,8);/q;;+2/p-2/b2*3-2+,5-4+;
InChIKey
MCFVRESNTICQSJ-RJNTXXOISA-L
Canonic Smiles
C/C=C/C=C/C(=O)[O-].C/C=C/C=C/C(=O)[O-].[Ca+2]
Isomeric Smiles
[Ca+2].C(=O)(/C=C/C=C/C)[O-].C(=O)(/C=C/C=C/C)[O-]
Calculated Properties
JChem
Acid pKa
5.0070066
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.833179
LogD (pH = 7.4)
-0.91733533
Log P
1.446798
Molar Refractivity
44.1206
Polarizability
11.702172
Polar Surface Area
40.13
Rotatable Bonds
4
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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