User 3ef53c2881
31-01-2009 06:14:30
hi
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
martine
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
martine