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. 2021 May 13;6(20):13391–13397. doi: 10.1021/acsomega.1c01448

Table 3. Calculated pKa and f at pH = 7.4.

      f
comp. positions pKa HA A–
1 O3–H 6.94 0.253 0.747
  O1–H 10.76a    
2 O2–H 7.00 0.285 0.715
3 O3–H 7.72 0.676 0.324
4 O1–H 8.66 0.948 0.052
5 O2–H 7.53 0.574 0.426
6 O3–H 7.75 0.691 0.309
a

pKa2.