Molecule ID: mol12713
SMILES: NC(Cc1nc[nH]c1I)C(=O)O
InChI: InChI=1S/C6H8IN3O2/c7-5-4(9-2-10-5)1-3(8)6(11)12/h2-3H,1,8H2,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.65 | Datawarrior | 2 » 1 |
| 1.65 | OCHEM | 2 » 1 |
| 4.18 | Datawarrior | 1 » 0 |
| 8.62 | OCHEM | 0 » -1 |
| 8.62 | Datawarrior | 0 » -1 |
| 12.40 | Datawarrior | -1 » -2 |