Compounds
Nb of pKas (
identified functions
)
pKas according to ACD v12
Experimental pKas
pKas issued from Mat-pKa and solubility profile
Coherence with Mat-pKa
Compound 1
4
1.66
2.7
2.7
Exp ↔ Mat-pKa
6.28
5.32
ACD ↔ Mat-pKa
7.76
7.6
6.07
Exp ↔ Mat-pKa
12.68
11.69
ACD ↔ Mat-pKa
Compound 2
4
-1.38
-1.86
ACD ↔ Mat-pKa
2.81
0.71
No coherence
5.17
5.2
5.44
ACD ↔ Exp ↔ Mat-pKa
12.21
12.2
ACD ↔ Mat-pKa
Compound 3
1
0.42
3
3.2
Exp ↔ Mat-pKa
Compound 4
4
-1.52
2.42
No coherence
6.03
6.4
7.3
ACD ↔ Exp ↔ Mat-pKa
9.66
9.3
9.23
ACD ↔ Exp ↔ Mat-pKa
11.95
11.91
ACD ↔ Mat-pKa
Compound 5
3
-1.67
3.34
No coherence
8.93
8.62
8.85
ACD ↔ Exp ↔ Mat-pKa
11.89
11.3
ACD ↔ Mat-pKa
Compound 5 (Salified)
3
-1.67
-0.27
No coherence
8.93
8.62
8.31
ACD ↔ Exp ↔ Mat-pKa
11.89
13.1
ACD ↔ Mat-pKa
Table 1:
Comparative table of pKa(s) determinations for 6 substances in 2013.
