Pka: Difference between revisions

From DISI
Jump to navigation Jump to search
No edit summary
No edit summary
(2 intermediate revisions by the same user not shown)
Line 10: Line 10:


'''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.


Add your favorites.
Add your favorites.

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.