Molecule

ID:111097

General Information
Structure
MolImage
Molecular Formula
C₂₃H₁₄Na₂O₆
Molecular Mass
432.3332
Exact Mass
432.05857673
Charge
0
InChI
InChI=1S/C23H16O6.2Na/c24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;;/h1-10,24-25H,11H2,(H,26,27)(H,28,29);;/q;2*+1/p-2
InChIKey
YGLLICRFEVEWOZ-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)c1cc2ccccc2c(c1O)Cc1c(O)c(cc2c1cccc2)C(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].Oc1c(cc2ccccc2c1Cc1c2ccccc2cc(C(=O)[O-])c1O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.3815763
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.5700001
LogD (pH = 7.4)
-0.95232564
Log P
6.0520287
Molar Refractivity
128.844
Polarizability
42.374653
Polar Surface Area
120.72
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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