Molecule

ID:211

General Information
Structure
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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-KMRXSBRUSA-L
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(C(=O)[O-])O)O)O)O)O.[Ca+2]
Isomeric Smiles
[Ca+2].O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C(O)C(=O)[O-].O[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C(O)C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-7.45
LogD (pH = 5.5)
-6.14
Log P
-4.04
Rotatable Bonds
12
H Donor
6
H Acceptors
8
Lipinski's Rule of Five
false
Acid pKa
3.38
Polar Surface Area
161.51
Polarizability
19.36
Molar Refractivity
55.07
LOG S
0.86
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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