Molecule

ID:110786

General Information
Structure
MolImage
Molecular Formula
C₆H₆NNa₃O₆
Molecular Mass
257.08425
Exact Mass
256.98881976
Charge
0
InChI
InChI=1S/C6H9NO6.3Na/c8-4(9)1-7(2-5(10)11)3-6(12)13;;;/h1-3H2,(H,8,9)(H,10,11)(H,12,13);;;/q;3*+1/p-3
InChIKey
DZCAZXAJPZCSCU-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-].[Na+].[Na+].[Na+]
Isomeric Smiles
[Na+].[Na+].[Na+].[O-]C(=O)CN(CC(=O)[O-])CC(=O)[O-]
Calculated Properties
JChem
LogD (pH = 7.4)
-11.23
LogD (pH = 5.5)
-6.98
Log P
-1.74
Rotatable Bonds
6
H Donor
0
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
2.82
Polar Surface Area
123.63
Polarizability
14.99
Molar Refractivity
70.75
LOG S
0.50
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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