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Prediction of Aqueous pK(a) Values for Guanidine-Containing Compounds Using Ab Initio Gas-Phase Equilibrium Bond Lengths
[Image: see text] In this work, we demonstrate the existence of linear relationships between gas-phase equilibrium bond lengths of the guanidine skeleton of 2-(arylamino)imidazolines and their aqueous pK(a) value. For a training set of 22 compounds, in the most stable conformation of their lowest en...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
American Chemical Society
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6641350/ https://www.ncbi.nlm.nih.gov/pubmed/31458625 http://dx.doi.org/10.1021/acsomega.8b00142 |