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Experimental pKa values

Please add any useful lists of experimentally determined pKa values you know of to the list:[1][2][3][4][5]

Computational pKa programs[6] - 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[7] 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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