Molecule ID: mol7749
SMILES: Oc1ccc(I)c2cccnc12
InChI: InChI=1S/C9H6INO/c10-7-3-4-8(12)9-6(7)2-1-5-11-9/h1-5,12H
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.00 | Baltruschat ChEMBL | 1 » 0 |
| 3.48 | IUPAC digitized pKa | 1 » 0 |
| 3.48 | OCHEM | 1 » 0 |
| 3.48 | QSARToolbox | 1 » 0 |
| 4.43 | Baltruschat ChEMBL | 1 » 0 |
| 8.31 | Baltruschat ChEMBL | 0 » -1 |
| 8.65 | QSARToolbox | 0 » -1 |
| 8.65 | IUPAC digitized pKa | 0 » -1 |
| 8.65 | OCHEM | 0 » -1 |