Generates all resonance structures of a molecule of the molecule. Generates all possible stereoisomers of the molecule. Generates two-dimensional tautomers of the molecule. Opens and displays JCAMP-DX NMR spectral file. Predicts 1H NMR chemical shifts of the molecule. Predicts 13C NMR chemical shifts of the molecule. For more information on integrating third-party calculations, see Setting Services.Ĭalculates the elemental composition of the molecule.Ĭalculates the pKa values of the molecule.ĭraws molecular microspecies at a given pH.Ĭalculates the gross charge distribution of a molecule as a function of pH.Ĭalculates the octanol/water partition coefficient.Ĭalculates the octanol/water partition coefficient at any pH.Ĭalculates the hydrophilic-lipophilic balance number (HLB number).Ĭalculates the solubility of the molecule in aqueous solution.Ĭalculates the partial charge value of each atom.Ĭalculates the polarizability of each atom.Ĭalculates electronegativity of each atom.Ĭalculates the electric dipole moment of the molecule Third-party calculations can be integrated easily into MarvinSketch through the Services module of the graphical user interface.
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