Molecule

ID:128176

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂MgO₁₄
Molecular Mass
414.59968
Exact Mass
414.08599708
Charge
0
InChI
InChI=1S/2C6H12O7.Mg/c2*7-1-2(8)3(9)4(10)5(11)6(12)13;/h2*2-5,7-11H,1H2,(H,12,13);/q;;+2/p-2/t2*2-,3-,4+,5-;/m11./s1
InChIKey
CTUVIUYTHWPELF-IYEMJOQQSA-L
Canonic Smiles
OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.OC[C@H]([C@H]([C@@H]([C@H](C(=O)[O-])O)O)O)O.[Mg+2]
Isomeric Smiles
[Mg+2].[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.[O-]C(=O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
Calculated Properties
JChem
Acid pKa
3.3882055
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-5.5085926
LogD (pH = 7.4)
-6.8156137
Log P
-3.4097443
Molar Refractivity
49.1081
Polarizability
15.702201
Polar Surface Area
141.28
Rotatable Bonds
10
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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