Molecule

ID:111173

General Information
Structure
MolImage
Molecular Formula
C₄H₄Na₂O₅
Molecular Mass
178.0511
Exact Mass
177.98541179
Charge
0
InChI
InChI=1S/C4H6O5.2Na/c5-2(4(8)9)1-3(6)7;;/h2,5H,1H2,(H,6,7)(H,8,9);;/q;2*+1/p-2
InChIKey
WPUMTJGUQUYPIV-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)CC(C(=O)[O-])O.[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].OC(CC(=O)[O-])C(=O)[O-]
Calculated Properties
JChem
Acid pKa
3.198357
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-3.9168313
LogD (pH = 7.4)
-6.814561
Log P
-1.1136414
Molar Refractivity
46.5494
Polarizability
9.883143
Polar Surface Area
100.49
Rotatable Bonds
3
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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