Molecule ID: mol5398
SMILES: N[C@@H](Cc1nc(I)[nH]c1I)C(=O)O
InChI: InChI=1S/C6H7I2N3O2/c7-4-3(10-6(8)11-4)1-2(9)5(12)13/h2H,1,9H2,(H,10,11)(H,12,13)/t2-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.72 | IUPAC digitized pKa | 1 » 0 |
| 2.72 | QSARToolbox | 1 » 0 |
| 8.18 | IUPAC digitized pKa | 0 » -1 |
| 9.76 | IUPAC digitized pKa | -1 » -2 |