Molecule

ID:103243

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅N₂Na₃O₉
Molecular Mass
376.20341
Exact Mass
376.04706291
Charge
0
InChI
InChI=1S/C10H16N2O8.3Na.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;3*+1;/p-3
InChIKey
KKTNQJMZBPLVKM-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)[O-].O.[Na+].[Na+].[Na+]
Isomeric Smiles
O.[Na+].[Na+].[Na+].OC(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CC(=O)[O-]
Calculated Properties
JChem
Acid pKa
1.486185
H Acceptors
10
H Donor
1
LogD (pH = 5.5)
-10.586659
LogD (pH = 7.4)
-14.721412
Log P
-5.221795
Molar Refractivity
94.8569
Polarizability
24.339533
Polar Surface Area
164.17
Rotatable Bonds
11
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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