Molecule ID: mol17911
SMILES: Cc1cccc(C)c1N=C1NCCN1
InChI: InChI=1S/C11H15N3/c1-8-4-3-5-9(2)10(8)14-11-12-6-7-13-11/h3-5H,6-7H2,1-2H3,(H2,12,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.50 | OCHEM | 1 » 0 |
| 10.50 | Baltruschat ChEMBL | 1 » 0 |
| 10.53 | OCHEM | 1 » 0 |
| 10.53 | Baltruschat ChEMBL | 1 » 0 |
| 10.53 | Baltruschat ChEMBL | 1 » 0 |
| 10.53 | AttenGpKa training set | 1 » 0 |
| 10.53 | AttenGpKa training set | 1 » 0 |