Calculating Charge at a specified pH

Is there a simple function or formula of functions that would enable me to calculate the total charge of molecule at a specified pH? 

Hi,

Yes, you have to use the JCChemicalTerms function:

=JCChemicalTerms(D5,"formalCharge")

Or you can calculate major microspecies at given pH and then calculate the formal charge of the molecules, see in attached file.

You may find other interesting functions, which can be used with the JCChemicalTerms function here:

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

Regards,

Anna

Is there a simple function or formula of functions that would enable me to calculate the total charge of molecule at a specified pH?

The solution noted looks very useful, but is there a way to specify this at a particular pH

Hi,

I updated and uploaded the previously attached file with charge calculation examples for microspecies. Unfortunately, calculating formal charges with pH as a parameter is not possible from Excel, only from command line application (CXCALC).

Regards,

Anna