incorrect pKa

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


Which version of JChem have  you got ? 

I have tried the free Marvin's pKa calculator at this site

and no basic pKa calculated for the "N+".


User 870ab5b546

24-10-2011 14:03:47

I apologize, the error is ours, not JChem's.