Molecule

ID:134306

General Information
Structure
MolImage
Molecular Formula
C₄H₄Na₂O₅
Molecular Mass
178.0511
Exact Mass
177.98541179
Charge
0
InChI
InChI=1S/C4H4O4.2Na.H2O/c5-3(6)1-2-4(7)8;;;/h1-2H,(H,5,6)(H,7,8);;;1H2/q;2*+1;/p-2/b2-1-;;;
InChIKey
AJNPUGKXELKSHS-GRHBHMESSA-L
Canonic Smiles
[O-]C(=O)/C=C\C(=O)[O-].O.[Na+].[Na+]
Isomeric Smiles
C(=C\C(=O)[O-])\C(=O)[O-].O.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
3.0457325
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-2.603229
LogD (pH = 7.4)
-5.0078087
Log P
-0.04091433
Molar Refractivity
46.2812
Polarizability
8.887442
Polar Surface Area
80.26
Rotatable Bonds
2
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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