User 870ab5b546
23-10-2011 04:33:41
JChem incorrectly calculates the pKa of the N+ in [H]C1(C=CC(C=C1)=[N+](C)C)\N=N\C1=CC=CC=C1 as 7.1.
Interestingly enough, remove the Ph group, and it correctly gives no basic pKa for that N, even though the Ph is distant from the N+ and isolated from it electronically.
User 851ac690a0
23-10-2011 15:46:52
Hi,
Which version of JChem have you got ?
I have tried the free Marvin's pKa calculator at this site http://www.chemaxon.com/marvin/sketch/index.php
and no basic pKa calculated for the "N+".
Jozsi
User 870ab5b546
24-10-2011 14:03:47
I apologize, the error is ours, not JChem's.