Molecule

ID:108812

General Information
Structure
MolImage
Molecular Formula
C₆H₅Na₃O₇
Molecular Mass
258.06901
Exact Mass
257.97283534
Charge
0
InChI
InChI=1S/C6H8O7.3Na/c7-3(8)1-2(5(10)11)4(9)6(12)13;;;/h2,4,9H,1H2,(H,7,8)(H,10,11)(H,12,13);;;/q;3*+1/p-3
InChIKey
HWMVXEKEEAIYGB-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)CC(C(C(=O)[O-])O)C(=O)[O-].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.0683239
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-5.0456996
LogD (pH = 7.4)
-9.57552
Log P
-1.4463283
Molar Refractivity
68.2274
Polarizability
14.119506
Polar Surface Area
140.62
Rotatable Bonds
5
Lipinski's Rule of Five
true
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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