Molecule

ID:111917

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃K₃N₂O₈
Molecular Mass
406.51372
Exact Mass
405.95831043
Charge
0
InChI
InChI=1S/C10H16N2O8.3K/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);;;/q;3*+1/p-3
InChIKey
FYZXEMANQYHCFX-UHFFFAOYSA-K
Canonic Smiles
[O-]C(=O)CN(CC(=O)[O-])CCN(CC(=O)O)CC(=O)[O-].[K+].[K+].[K+]
Isomeric Smiles
[K+].[K+].[K+].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
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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