Molecule ID: mol5004
SMILES: Nc1ccc2cc3ccc(N)cc3nc2c1
InChI: InChI=1S/C13H11N3/c14-10-3-1-8-5-9-2-4-11(15)7-13(9)16-12(8)6-10/h1-7H,14-15H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -2.70 | AttenGpKa training set | 2 » 1 |
| 0.30 | AttenGpKa training set | 2 » 1 |
| 9.60 | IUPAC digitized pKa | 1 » 0 |
| 9.63 | OCHEM | 1 » 0 |
| 9.65 | OCHEM | 1 » 0 |
| 9.65 | IUPAC digitized pKa | 1 » 0 |
| 9.65 | Datawarrior | 1 » 0 |
| 10.00 | AttenGpKa training set | 1 » 0 |