Microconstants - Marvin's big secret?

User 6cec6c5ae2

20-10-2011 20:44:11

Hi all!
I've written several posts on the forum. I asked to tell how to use Marvin to estimate the values ​​for my microconstants trifenola (k1-k12).
Not to be confused with рKa1 Ka3 here is clear.
I always answered colleague Jozsi (see forum). But I have not received an answer to my question. I think that's the big secret of Marvin. If so, then I'll take your question ...


AlexandrI

User 851ac690a0

24-10-2011 14:51:51

Hi,


You obtained answer here.


https://www.chemaxon.com/forum/viewpost37858.html


 


Once more, may be I was  not clear. 


1. Draw all  microspecies into the Marvin's canvas.


2. Click on the Tool button and on the protonation menu and calculate the micro constants as it was described for you. You are going to get 12 different micro pka values for the set of microspecies.


It can occure that the number of the micro pka values is less than 12 in case your molecule is symmetric.


Jozsi