Molecule

ID:1208

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀MgO₆
Molecular Mass
298.5306
Exact Mass
298.03277974
Charge
0
InChI
InChI=1S/2C7H6O3.Mg/c2*8-6-4-2-1-3-5(6)7(9)10;/h2*1-4,8H,(H,9,10);/q;;+2/p-2
InChIKey
MQHWFIOJQSCFNM-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)c1ccccc1O.[O-]C(=O)c1ccccc1O.[Mg+2]
Isomeric Smiles
c1ccc(c(c1)C(=O)[O-])O.c1ccc(c(c1)C(=O)[O-])O.[Mg+2]
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
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.86
LOG S
-3.64
Solubility (Water)
6.86e-02 g/l
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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