![]() ASNN calculates highly predictive non-linear neural network models.ALOGPS 2.1 is the most accurate program to predict lipophilicity and aqueous solubility of molecules.This site provides free on-line tools, which are helpful in performing computational chemistry, ADME/T and chemoinformatics tasks including the building and visualisation of chemical structures, the calculation of molecular properties and the analysis of relationships between chemical structure and properties There are a couple of demo pages Virtual Computational Chemistry Lab It has a rich (and growing) list of editing features, is chemically aware and is able to call ChemAxon's structure based calculation plugins for structures on the canvas. The Chemaxon websiteĪ variety of calculation plugins are available for Marvin. ![]() Butterworths, 1965.ĭissociation constants of organic acids in aqueous solution. Zirchrom list of over 600 acids and basesĭissociation constants of organic bases in aqueous solution. PKa Data Compiled by David Ripin and David Evans (Harvard University)īordwell pKa Table Acidity in DMSO (Univ. PKa - Difficult to calculate accurately, there are a few sites that give experimentally determined data. There are a number of online websites that provide property calculations, however be careful not to post proprietary information. ![]()
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