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Instant JChem pKa predictor
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Molly

Joined: 19 May 2015
Posts: 2

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Link to postPosted: Tue Aug 04, 2015 6:04 pmPost subject: Instant JChem pKa predictor Reply with quote

Hi,

I've been trying to find information on in default Strongest Acidic and Strongest Basic pKa calculated in instant jchem when you add a new chemical terms field. Are the default pKa's macroconstants or microconstants? Everywhere I've looked has told mostly told me about Marvin and instead of instant jchem. The Instant JChem user guide hasn't been clear either.

I'm using the Instant JChem version 15.5.11.0. 

Thank you!

Daniel
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Joined: 22 Jan 2012
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Link to postPosted: Wed Aug 05, 2015 9:55 amPost subject: Reply with quote

Hi, 

As chemical calculations are done by invoking Chemical Terms functions in Instant JChem you should look at the Chemical Terms manual. Here is the list of all available functions: 

https://docs.chemaxon.com/display/chemicalterms/Functions+by+Categories

I give you the solution for your problem besides just giving a link to the manual. To calculate the strongest acidic/basic pKa you should use the 

acidicpKa("1") 

or the 

basicpKa("1")

functions. 

Please note that the number must be specified with single/double quotation marks; otherwise it works as an atom index, and it calculates the pKa of that atom. The default pKas are macroconstants.

I hope this helps, 

Daniel

 

Molly

Joined: 19 May 2015
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Link to postPosted: Wed Aug 05, 2015 4:47 pmPost subject: Reply with quote

Thanks so much!

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