to calculate the PKa value of a new compound, is there any software available?
your kindly reply, i really need this help.
Hi, i have calculated the PKa value of deoxyschizandrin by ChemAxon, however, because this compound is very stable, water-solubility is ver low, PKa value can not be numerated. As shown in the attchment, i would like to know that if the value of 35.74 can be regarded as its PKa value?
Yes, it is a pKa value.
But, If you want to create any phys. chem. model in water, it is enough to consider the pKa values in the range [ -2.0, 16.0]. Outside of this boundary values you can omit the pKa values.