tautomeric form of guanidines and pka

User 3ef53c2881

31-01-2009 06:14:30


I have a problem with the definition of the guanidine group. I am interested in nitrogen heterocyclic containing a guanidine group.

Depending on where I draw the double bond of the guanidine, I get a different major tautomer (always corresponding to the structure drawn first) when I use the tautomer tool and different pka's values with the pka tool as shown on the two attached files.

Experimental data are closed to the results obtained with tautomer 1

Is there a  way to specify that a double bond may be delocalized such as in the guanidines ?

thanks for your help


User 851ac690a0

02-02-2009 09:28:41


I fixed this bug. The patch release will be available in a couple of days.