Difference between revisions of "Pka"

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http://evans.harvard.edu/pdf/evans_pKa_table.pdf[http://evans.harvard.edu/pdf/evans_pKa_table.pdf]
 
http://evans.harvard.edu/pdf/evans_pKa_table.pdf[http://evans.harvard.edu/pdf/evans_pKa_table.pdf]
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http://drugmet.rilspace.org/wiki/All_pKa_values[http://drugmet.rilspace.org/wiki/All_pKa_values]
  
 
'''Computational''' pKa programs
 
'''Computational''' pKa programs

Revision as of 17:16, 27 June 2013

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]

http://drugmet.rilspace.org/wiki/All_pKa_values[4]

Computational pKa programs

http://ibmlc2.chem.uga.edu/sparc/index.cfm[5] - 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[6] 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/current/bin/mview. You have to cd to that directory then run it.

Note: With Marvin's pKa tool, It is sometimes helpful to change the "min basic pKa" to a higher value like -2 instead of the default -10 so you can see all the protonation states.

It is now included in the new dockenv, therefore you can just type mview in your terminal.

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