User 021ae227f2

03-08-2010 09:00:40


The Instant J Chem doesn't calculate some of the basic and acidic pKa values. Should I change some settings ? Could you please help me with this ?

Thank you

ChemAxon fa971619eb

03-08-2010 11:36:35

I assume you are using a chemical terms field to calculate the pKa values for a structure table, and you are finding that some structures do not have values.

I think this might be because not all structures will have an acidic or basic pKa, as they do not have the appropriate ionisable goups. If so then the "missing" values are correctly missing.

If however you are finding structures that you think should have a pka value but don't then please can you give us some examples so that we can look into it further.