Molecule

ID:111167

General Information
Structure
MolImage
Molecular Formula
C₄H₅NaO₅
Molecular Mass
156.06927
Exact Mass
156.00346754
Charge
0
InChI
InChI=1S/C4H6O5.Na/c5-3(6)1-9-2-4(7)8;/h1-2H2,(H,5,6)(H,7,8);/q;+1/p-1
InChIKey
WESJBTCFPDPYGH-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)COCC(=O)O.[Na+]
Isomeric Smiles
[Na+].OC(=O)COCC(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.9585164
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-5.1802955
LogD (pH = 7.4)
-7.7134953
Log P
-0.91948396
Molar Refractivity
36.0188
Polarizability
10.064173
Polar Surface Area
86.66
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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