Experimental pKa values
Please add any useful lists of experimentally determined pKa values you know of to the list:
Computational pKa programs
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 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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