Re: QSAR - What do you use to calculate pKa's?

Dear colleagues,

I too have faced similar problems with pKa values of organic compounds.
One can inter/extra-polate from values of closely related compounds
available in tables, but this is not fully satisfactory. How reliable is
Pallas pKa program for calculating pKa's? Inputs are welcome from
group members.

Thank you. Ashwini Nangia

Prof. Ashwini Nangia
School of Chemistry
University of Hyderabad
Hyderabad 500 046, India
Telefax: +91 40 23011338
Email: ansc],[uohyd.ernet.in
URL: www.uohyd.ernet.in

On Fri, 5 Dec 2003 yvonne.c.martin[a]abbott.com wrote:

> Dear colleagues,
>
> I would like to be able to accurately predict the pKa's of compounds and
> am not satisfied that I have found the best solution. What is your advice?
> Do I need to do QM calculations? If so, what program do you use? What do
> you do about tautomers?
>
> If you would rather not broadcast your opinion, send me private e-mail:
> yvonne.c.martin{}abbott.com.
>
> Thanks for any advice and encouragement.
>
> Yvonne
Received on 2003-12-06 - 01:58 GMT