Molecule

ID:102122

General Information
Structure
MolImage
Molecular Formula
C₅H₅NaO₅
Molecular Mass
168.07997
Exact Mass
168.00346754
Charge
0
InChI
InChI=1S/C5H6O5.Na/c6-3(5(9)10)1-2-4(7)8;/h1-2H2,(H,7,8)(H,9,10);/q;+1/p-1
InChIKey
MOTOGHHLNTXPTI-UHFFFAOYSA-M
Canonic Smiles
OC(=O)CCC(=O)C(=O)[O-].[Na+]
Isomeric Smiles
[Na+].OC(=O)CCC(=O)C(=O)[O-]
Calculated Properties
JChem
Acid pKa
2.6639607
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-4.5082493
LogD (pH = 7.4)
-6.8562856
Log P
-0.1092633
Molar Refractivity
39.7201
Polarizability
11.259781
Polar Surface Area
94.5
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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