Molecule

ID:107686

General Information
Structure
MolImage
Molecular Formula
C₄H₅NaO₆
Molecular Mass
172.06867
Exact Mass
171.99838216
Charge
0
InChI
InChI=1S/C4H6O6.Na/c5-1(3(7)8)2(6)4(9)10;/h1-2,5-6H,(H,7,8)(H,9,10);/q;+1/p-1
InChIKey
NKAAEMMYHLFEFN-UHFFFAOYSA-M
Canonic Smiles
[O-]C(=O)C(C(C(=O)O)O)O.[Na+]
Isomeric Smiles
[Na+].OC(C(O)C(=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
2.719041
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-5.323427
LogD (pH = 7.4)
-7.890869
Log P
-1.8287998
Molar Refractivity
37.0505
Polarizability
10.751013
Polar Surface Area
117.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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