pKa by potentiometry pKa by CE pKaby ADME Boxes pKa by ACD/pKa Classic pKaby ACD/pKaGALAS 2 3.339 4.037 4.70 2.85 4.60 3 3.164 2.534 4.70 2.47 4.60 4 3.875 3.480 5.10 2.02 5.10 5 3.680 4.481 3.708 3.70 5.00 2.17 2.70 3.50 4.80 6 2.033 3.271 2.685 3.40 5.40 0.09 2.10 2.80 4.60 7 4.002 4.044 5.30 4.66 5.20 8 4.197 4.192 4.70 3.02 4.70 9 - 3.858 4.30 5.60 0.59 4.56 3.90 5.30

Table 1: Measured and predicted pKa values for tested compounds 2-9.