Molecule ID: mol5400
SMILES: N[C@@H](Cc1cnc(I)[nH]1)C(=O)O
InChI: InChI=1S/C6H8IN3O2/c7-6-9-2-3(10-6)1-4(8)5(11)12/h2,4H,1,8H2,(H,9,10)(H,11,12)/t4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.65 | IUPAC digitized pKa | 2 » 1 |
| 4.18 | IUPAC digitized pKa | 1 » 0 |
| 8.62 | IUPAC digitized pKa | 0 » -1 |
| 12.40 | IUPAC digitized pKa | -1 » -2 |