Molecule ID: mol17910
SMILES: Cc1cccc(Cl)c1N=C1NCCN1
InChI: InChI=1S/C10H12ClN3/c1-7-3-2-4-8(11)9(7)14-10-12-5-6-13-10/h2-4H,5-6H2,1H3,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.20 | OCHEM | 1 » 0 |
| 9.20 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | OCHEM | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | AttenGpKa training set | 1 » 0 |
| 9.40 | AttenGpKa training set | 1 » 0 |