Molecule

ID:111270

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀Na₂O₄
Molecular Mass
252.17424
Exact Mass
252.03744736
Charge
0
InChI
InChI=1S/C11H12O4.2Na/c12-10(13)7-9(11(14)15)6-8-4-2-1-3-5-8;;/h1-5,9H,6-7H2,(H,12,13)(H,14,15);;/q;2*+1/p-2
InChIKey
YTURFRWGUCPGBA-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)C(Cc1ccccc1)CC(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]C(=O)CC(Cc1ccccc1)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
4.2465076
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.26896077
LogD (pH = 7.4)
-2.918143
Log P
1.722876
Molar Refractivity
74.4817
Polarizability
20.378038
Polar Surface Area
80.26
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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