Spinning up new predictors: introducing NMR and solubility
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, the features of the NMR graphical user interface and the other ways of predicting NMR spectra (cxcalc and NMR API). The second part of the presentation will focus on ChemAxon’s solubility predictor, currently under development, looking at the features of logS prediction with a special emphasis on the prediction of intrinsic and pH dependent solubilities.