Molecule

ID:135683

General Information
Structure
MolImage
Molecular Formula
C₅H₇NaO₃
Molecular Mass
139.08970484
Exact Mass
139.0326432
Charge
0
InChI
InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);/q;+1/p-1/i1+1;
InChIKey
WIQBZDCJCRFGKA-YTBWXGASSA-M
Canonic Smiles
[13CH3]C(C(=O)C(=O)[O-])C.[Na+]
Isomeric Smiles
CC([13CH3])C(=O)C(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
3.3715856
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.8053445
LogD (pH = 7.4)
-2.1005332
Log P
1.309396
Molar Refractivity
38.0282
Polarizability
10.506555
Polar Surface Area
57.2
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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