Molecule

ID:108552

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₆CaO₁₆
Molecular Mass
490.42464
Exact Mass
490.08467573
Charge
0
InChI
InChI=1S/2C7H14O8.Ca/c2*8-1-2(9)3(10)4(11)5(12)6(13)7(14)15;/h2*2-6,8-13H,1H2,(H,14,15);/q;;+2/p-2/t2*2-,3-,4+,5-,6-;/m11./s1
InChIKey
FATUQANACHZLRT-XBQZYUPDSA-L
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H]([C@H](C(=O)[O-])O)O)O)O)O.[Ca+2]
Isomeric Smiles
[Ca+2].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-].OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.384685
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-6.1422906
LogD (pH = 7.4)
-7.446819
Log P
-4.040079
Molar Refractivity
55.0706
Polarizability
18.217089
Polar Surface Area
161.51
Rotatable Bonds
12
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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