Molecule ID: mol17920
SMILES: c1ccc(NC2=NCCN2)cc1
InChI: InChI=1S/C9H11N3/c1-2-4-8(5-3-1)12-9-10-6-7-11-9/h1-5H,6-7H2,(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.16 | Baltruschat ChEMBL | 1 » 0 |
| 10.05 | OCHEM | 1 » 0 |
| 10.05 | Baltruschat ChEMBL | 1 » 0 |
| 10.05 | Baltruschat ChEMBL | 1 » 0 |
| 10.05 | AttenGpKa training set | 1 » 0 |
| 10.05 | AttenGpKa training set | 1 » 0 |
| 10.40 | OCHEM | 1 » 0 |
| 10.40 | Baltruschat ChEMBL | 1 » 0 |