Pka: Difference between revisions
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'''Computational''' pKa programs | '''Computational''' pKa programs | ||
http://ibmlc2.chem.uga.edu/sparc/index.cfm[http://ibmlc2.chem.uga.edu/sparc/index.cfm] - can do multiple things, so you have to select the "pKa" button first, then draw molecule/insert smiles, and finally press "calculate". Has also a database of known values ("Search DB"). | |||
ChemAxon's[http://www.chemaxon.com/] Marvin/Calculator plugins has a pKa calculation option that looks quite elaborate. You can can try it online. Can't say how good it it is yet. Academics can apply for a free academic license. Lab copy is in /raid3/software/jchem/bin/mview. You have to cd to that directory then run it. | |||
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Revision as of 21:50, 16 June 2011
Experimental pKa values
Please add any useful lists of experimentally determined pKa values you know of to the list:
http://www.chem.wisc.edu/areas/reich/pkatable/index.htm[1]
http://pubs.acs.org/doi/suppl/10.1021/ci100019p[2]
http://evans.harvard.edu/pdf/evans_pKa_table.pdf[3]
Computational pKa programs
http://ibmlc2.chem.uga.edu/sparc/index.cfm[4] - can do multiple things, so you have to select the "pKa" button first, then draw molecule/insert smiles, and finally press "calculate". Has also a database of known values ("Search DB").
ChemAxon's[5] Marvin/Calculator plugins has a pKa calculation option that looks quite elaborate. You can can try it online. Can't say how good it it is yet. Academics can apply for a free academic license. Lab copy is in /raid3/software/jchem/bin/mview. You have to cd to that directory then run it.
Add your favorites.