Spinning up new predictors: NMR and aqueous solubility

presentation · 7 years ago
by Csaba Fábri (ChemAxon)
Calculator Plugins (logP logD pKa etc...)

The fast prediction of NMR spectra is of great importance in structure elucidation and validation of molecules. ChemAxon’s NMR Predictor is able to predict 13C and 1H NMR spectra for standard organic molecules containing the most frequent atoms (H, C, N, O, F, Cl, Br, I, P, S, Si). The demonstration will summarize the physicochemical models behind the prediction of spectral parameters (chemical shifts and coupling constants), the accuracy of the predicted results, and the chemical and graphical user interface features. The second part of the presentation will give a brief insight into our novel solubility predictor, being currently under development.

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