From owner-chemistry@ccl.net Tue May  9 08:09:08 2006
From: "Szabolcs Csepregi scsepregi_+_chemaxon.com" <owner-chemistry:server.ccl.net>
To: CCL
Subject: CCL: Calculation of pka
Message-Id: <-31718-060509070439-24269-3RpsV2yi+fftzOctASjPbg:server.ccl.net>
X-Original-From: Szabolcs Csepregi <scsepregi(0)chemaxon.com>
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Date: Tue, 09 May 2006 11:59:25 +0200
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Sent to CCL by: Szabolcs Csepregi [scsepregi__chemaxon.com]
Hi Kevin,

Marvin has a pka calculator plugin. You can get a free license if you 
are in academia:
http://www.chemaxon.com/forum/ftopic193.html

Otherwise, you can use the online version for unlimited calculations:
http://www.chemaxon.com/marvin/doc/dev/example-sketch1.1.html

(Use the Tools/pka menu of the applet. Without license, the downloaded 
program only allows one prediction until the program is restarted.)

I hope this helps,
Szabolcs

Szabolcs Csepregi, PhD
Cheminformatics Scientist, ChemAxon Ltd.
http://www.chemaxon.com
Skype: szabolcs.csepregi
Tel: +36 1 3878564   Cell: +36 20 4219863   Fax: +36 1 4532659

kevin abbot kevanabbot]![yahoo.com wrote:
> Hi folks,
>   My question is really simple: are there some programs (free of charge) that permit to calculate pka of a determinated compound?
>    
>   Any help is appreciated
>    
>   Kevin
>