Calculated pKa and f at pH = 7.4.
Comp. | OH position | pKa | f protonated (HA) | f deprotonated (A−) |
---|---|---|---|---|
1 | O12–H | 8.30 | 0.888 | 0.112 |
2 | O12–H | 8.52 | 0.929 | 0.071 |
3 | O12–H | 8.20 | 0.863 | 0.137 |
4 | O11–H | 8.58 | 0.938 | 0.062 |
5 | O12–H | 8.55 | 0.934 | 0.066 |
6 | O13–H | 8.98 | 0.974 | 0.026 |
7 | O12–H | 7.77 | 0.701 | 0.299 |