Molecule

ID:103341

General Information
Structure
MolImage
Molecular Formula
C₅H₈Na₂O₇
Molecular Mass
226.09236
Exact Mass
226.00654116
Charge
0
InChI
InChI=1S/C5H6O5.2Na.2H2O/c6-3(5(9)10)1-2-4(7)8;;;;/h1-2H2,(H,7,8)(H,9,10);;;2*1H2/q;2*+1;;/p-2
InChIKey
HSSWOFWCOAQLHZ-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)CCC(=O)C(=O)[O-].O.O.[Na+].[Na+]
Isomeric Smiles
O.O.[Na+].[Na+].[O-]C(=O)CCC(=O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6639607
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
-4.5082493
LogD (pH = 7.4)
-6.8562856
Log P
-0.1092633
Molar Refractivity
50.5572
Polarizability
11.140256
Polar Surface Area
97.33
Rotatable Bonds
4
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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