Molecule

ID:132719

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄Mg₃O₁₉P₂
Molecular Mass
597.090682
Exact Mass
595.91557659
Charge
0
InChI
InChI=1S/2C6H9O9P.3Mg.H2O/c2*7-1-2(8)4-3(9)5(6(10)14-4)15-16(11,12)13;;;;/h2*2,4,7-9H,1H2,(H2,11,12,13);;;;1H2/q;;3*+2;/p-6/t2*2-,4+;;;;/m00..../s1
InChIKey
HKRNHMZODRSAPN-IXNKEUJHSA-H
Canonic Smiles
OC[C@@H]([C@H]1OC(=O)C(=C1[O-])OP(=O)([O-])[O-])O.OC[C@@H]([C@H]1OC(=O)C(=C1[O-])OP(=O)([O-])[O-])O.O.[Mg+2].[Mg+2].[Mg+2]
Isomeric Smiles
C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.C([C@@H]([C@@H]1C(=C(C(=O)O1)OP(=O)([O-])[O-])[O-])O)O.O.[Mg+2].[Mg+2].[Mg+2]
Calculated Properties
JChem
Acid pKa
0.8142348
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-6.592972
LogD (pH = 7.4)
-9.278618
Log P
-2.567424
Molar Refractivity
56.2119
Polarizability
18.509228
Polar Surface Area
162.24
Rotatable Bonds
8
Lipinski's Rule of Five
false
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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