Molecule

ID:102744

General Information
Structure
MolImage
Molecular Formula
C₆H₉Na₃O₉
Molecular Mass
294.09957
Exact Mass
293.99396471
Charge
0
InChI
InChI=1S/C6H8O7.3Na.2H2O/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);;;;2*1H2/q;3*+1;;/p-3
InChIKey
NLJMYIDDQXHKNR-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Na+].[Na+].[Na+].O.O
Isomeric Smiles
O.O.[Na+].[Na+].[Na+].OC(CC(=O)[O-])(CC(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-9.47
LogD (pH = 5.5)
-4.95
Log P
-1.32
Rotatable Bonds
5
H Donor
1
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
3.05
Polar Surface Area
140.62
Polarizability
14.25
Molar Refractivity
68.14
LOG S
0.40
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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