Molecule ID: mol17915
SMILES: Cc1cc(Cl)ccc1N=C1NCCN1
InChI: InChI=1S/C10H12ClN3/c1-7-6-8(11)2-3-9(7)14-10-12-4-5-13-10/h2-3,6H,4-5H2,1H3,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.75 | OCHEM | 1 » 0 |
| 9.75 | Baltruschat ChEMBL | 1 » 0 |
| 9.99 | OCHEM | 1 » 0 |
| 9.99 | Baltruschat ChEMBL | 1 » 0 |
| 9.99 | Baltruschat ChEMBL | 1 » 0 |
| 9.99 | AttenGpKa training set | 1 » 0 |
| 9.99 | AttenGpKa training set | 1 » 0 |