missing microspecies from pKa prediction

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.

 

 

 

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

Great. Thanks for the answer!