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Quantitative Prediction of Solvation Free Energy in Octanol of Organic Compounds

The free energy of solvation, [Formula: see text] , in octanol of organic compunds is quantitatively predicted from the molecular structure. The model, involving only three molecular descriptors, is obtained by multiple linear regression analysis from a data set of 147 compounds containing diverse o...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Delgado, Eduardo J., Jaña, Gonzalo A.
Format: Artigo
Sprache:Inglês
Veröffentlicht: Molecular Diversity Preservation International (MDPI) 2009
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC2672017/
https://ncbi.nlm.nih.gov/pubmed/19399236
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3390/ijms10031031
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