Molecule

ID:1212

General Information
Structure
MolImage
Molecular Formula
C₂₆H₂₉MgNO₁₀
Molecular Mass
539.81416
Exact Mass
539.16418783
Charge
0
InChI
InChI=1S/3C7H6O3.C5H14NO.Mg/c3*8-6-4-2-1-3-5(6)7(9)10;1-6(2,3)4-5-7;/h3*1-4,8H,(H,9,10);7H,4-5H2,1-3H3;/q;;;+1;+2/p-3
InChIKey
FQCQGOZEWWPOKI-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)c1ccccc1O.[O-]C(=O)c1ccccc1O.[O-]C(=O)c1ccccc1O.OCC[N+](C)(C)C.[Mg+2]
Isomeric Smiles
C[N+](C)(C)CCO.c1ccc(c(c1)C(=O)[O-])O.c1ccc(c(c1)C(=O)[O-])O.[Mg+2].c1ccc(c(c1)C(=O)[O-])O
Calculated Properties
JChem
Acid pKa
2.7897391
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6725287
LogD (pH = 7.4)
-1.5175761
Log P
1.9772635
Molar Refractivity
46.1322
Polarizability
13.208861
Polar Surface Area
60.36
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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