Molecule

ID:127149

General Information
Structure
MolImage
Molecular Formula
C₆H₅Na₂O₇-
Molecular Mass
235.07924
Exact Mass
234.98306606
Charge
-1
InChI
InChI=1S/C6H8O7.2Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;/q;2*+1/p-3
InChIKey
CEYULKASIQJZGP-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.0479515
H Acceptors
7
H Donor
1
LogD (pH = 5.5)
-4.949584
LogD (pH = 7.4)
-9.468992
Log P
-1.3226875
Molar Refractivity
68.1352
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
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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