Molecule

ID:102497

General Information
Structure
MolImage
Molecular Formula
C₂H₃NaO₄
Molecular Mass
114.03259
Exact Mass
113.99290286
Charge
0
InChI
InChI=1S/C2H2O3.Na.H2O/c3-1-2(4)5;;/h1H,(H,4,5);;1H2/q;+1;/p-1
InChIKey
VPWPWKBHCGJTTQ-UHFFFAOYSA-M
Canonic Smiles
O=CC(=O)[O-].O.[Na+]
Isomeric Smiles
O.[Na+].[O-]C(=O)C=O
Calculated Properties
JChem
Acid pKa
2.6053126
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-2.9385595
LogD (pH = 7.4)
-3.6401994
Log P
-0.13367504
Molar Refractivity
24.3371
Polarizability
5.135099
Polar Surface Area
57.2
Rotatable Bonds
1
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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