Molecule

ID:126971

General Information
Structure
MolImage
Molecular Formula
C₆H₆CaO₇
Molecular Mass
230.18564
Exact Mass
229.97394351
Charge
0
InChI
InChI=1S/C6H8O7.Ca/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+2/p-2
InChIKey
PFKGDYCESFRMAP-UHFFFAOYSA-L
Canonic Smiles
OC(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Ca+2]
Isomeric Smiles
[O-]C(=O)CC(C(=O)O)(O)CC(=O)[O-].[Ca+2]
Calculated Properties
JChem
Acid pKa
3.0479515
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-4.949584
LogD (pH = 7.4)
-9.468992
Log P
-1.3226875
Molar Refractivity
57.2981
Polarizability
14.239497
Polar Surface Area
137.79
Rotatable Bonds
5
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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