Molecule

ID:107900

General Information
Structure
MolImage
Molecular Formula
C₄H₄Na₂O₄
Molecular Mass
162.0517
Exact Mass
161.99049717
Charge
0
InChI
InChI=1S/C4H6O4.2Na/c5-3(6)1-2-4(7)8;;/h1-2H2,(H,5,6)(H,7,8);;/q;2*+1/p-2
InChIKey
ZDQYSKICYIVCPN-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)CCC(=O)[O-].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[O-]C(=O)CCC(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-5.47
LogD (pH = 5.5)
-2.55
Log P
-0.40
Rotatable Bonds
3
H Donor
0
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.55
Polar Surface Area
80.26
Polarizability
9.31
Molar Refractivity
45.21
LOG S
0.77
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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