Molecule

ID:110346

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀Ca₂O₁₂P₂
Molecular Mass
416.239922
Exact Mass
415.88993098
Charge
0
InChI
InChI=1S/C6H14O12P2.2Ca/c7-3(1-17-19(11,12)13)5(9)6(10)4(8)2-18-20(14,15)16;;/h3,5-7,9-10H,1-2H2,(H2,11,12,13)(H2,14,15,16);;/q;2*+2/p-4/t3-,5-,6-;;/m1../s1
InChIKey
MKSZTTCFYSGQHA-ABICQQBESA-J
Canonic Smiles
O[C@@H]([C@H]([C@@H](C(=O)COP(=O)([O-])[O-])O)O)COP(=O)([O-])[O-].[Ca+2].[Ca+2]
Isomeric Smiles
[Ca+2].O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@H](O)C(=O)COP(=O)([O-])[O-].[Ca+2]
Calculated Properties
JChem
Acid pKa
1.0062538
H Acceptors
10
H Donor
3
LogD (pH = 5.5)
-8.369056
LogD (pH = 7.4)
-10.380598
Log P
-3.514164
Molar Refractivity
54.8208
Polarizability
24.076628
Polar Surface Area
222.6
Rotatable Bonds
9
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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