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missing microspecies from pKa prediction
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Minju

Joined: 16 Dec 2011
Posts: 29

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Link to postPosted: Tue Mar 01, 2016 8:56 pmPost subject: missing microspecies from pKa prediction Reply with quote

Hi.

Could you please let me know the reason why the calculator gives 7 microspecies for cetirizine which has three dissociation/protonation sites so we are supposed to have 8 microspecies ?

c1ccc(cc1)C(c2ccc(cc2)Cl)N3CCN(CC3)CCOCC(=O)O

Thank you for your answer in advance.

 

 

 

jszegezdi

Joined: 25 Jan 2006
Posts: 34

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Link to postPosted: Wed Mar 02, 2016 3:28 pmPost subject: Reply with quote

Hi,

Only those of microspecies are displayed which have at least 0.01% contribution to the total amount of the different micro forms.The % distribution of the missing 8th microspecies is too low to show.

There is no user-option available (now) to change the threshold value 0.01%.

Jozsi

Minju

Joined: 16 Dec 2011
Posts: 29

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Link to postPosted: Wed Mar 02, 2016 4:15 pmPost subject: Reply with quote

Great. Thanks for the answer!

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