Molecule

ID:132358

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂Na₄O₉
Molecular Mass
398.18524
Exact Mass
398.02900716
Charge
0
InChI
InChI=1S/C10H16N2O8.4Na.H2O/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;;;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;;;;1H2/q;4*+1;/p-4
InChIKey
GXFFSKMBMYHTAE-UHFFFAOYSA-J
Canonic Smiles
[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
C(CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].O.[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.486185
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
-10.586659
LogD (pH = 7.4)
-14.721412
Log P
-5.221795
Molar Refractivity
105.694
Polarizability
24.221308
Polar Surface Area
167.0
Rotatable Bonds
11
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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