Molecule ID: mol19092
SMILES: N[C@@H](Cc1cc(I)c(Oc2ccc(O)c(I)c2)c(I)c1)C(=O)O
InChI: InChI=1S/C15H12I3NO4/c16-9-6-8(1-2-13(9)20)23-14-10(17)3-7(4-11(14)18)5-12(19)15(21)22/h1-4,6,12,20H,5,19H2,(H,21,22)/t12-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.40 | AttenGpKa training set | 0 » -1 |
| 8.45 | QSARToolbox | -1 » -2 |
| 8.51 | Baltruschat ChEMBL | -1 » -2 |