Interaction Scheme
Molecule
N,N-Dihexylisophthalamide
Host
Acetamido-cyclohexyl-4-nitro-1H-pyrrole-2-bisan...
Binding Properties
| 𝜈 | Molecule 1 : 1 Host | ||
| Ka = | 33.0 | ± 8.0 | M-1 |
| Kd = | |||
| logKa = | |||
| T | 21.9 °C | ||
| Energy | kJ mol-1 | kcal mol-1 | |||
|---|---|---|---|---|---|
| ΔG | = | -8.58 | ± 0.61 | -2.05 | ± 0.15 |
These are the specifications of the determination of the experimental results.
| Detection Method: | Direct | ||
| Assay Type: | Direct Binding Assay | ||
| Technique: | Nuclear Magnetic Resonance | ||
| Nucleus | 1H | ||
| = | 0.1 ppm | ||
Detailed information about the solvation.
| Solvent System | Single Solvent |
| Solvent | Chloroform-D |
Please find here information about the dataset this interaction is part of.
| Citation: |
H. Adams, S. L. Cockroft, C. Guardigli, C. A. Hunter, K. R. Lawson, J. Perkins, S. E. Spey, C. J. Urch, R. Ford, SupraBank 2024, Experimental Measurement of Noncovalent Interactions Between Halogens and Aromatic Rings (dataset). https://doi.org/10.34804/supra.2021092871 |
| Link: | https://doi.org/10.34804/supra.2021092871 |
| Export: | BibTex | RIS | EndNote |
Please find here information about the scholarly article describing the results derived from that data.
| Citation: |
H. Adams, S. L. Cockroft, C. Guardigli, C. A. Hunter, K. R. Lawson, J. Perkins, S. E. Spey, C. J. Urch, R. Ford, ChemBioChem 2004, 5, 657–665. |
| Link: | https://doi.org/10.1002/cbic.200400018 |
| Export: | BibTex | RIS | EndNote |
Binding Isotherm Simulations
The plot depicts the binding isotherm simulation of a 1:1 interaction of N,N-Dihexylisophthalamide (0.6060606060606061 M) and Acetamido-cyclohexyl-4-nitro-1H-pyrrole-2-bisaniline (0 — 1.2121212121212122 M).
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