Molecule ID: mol3921
SMILES: c1ccc(-c2c[nH]cn2)cc1
InChI: InChI=1S/C9H8N2/c1-2-4-8(5-3-1)9-6-10-7-11-9/h1-7H,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.00 | IUPAC digitized pKa | 1 » 0 |
| 6.00 | Datawarrior | 1 » 0 |
| 6.00 | OCHEM | 1 » 0 |
| 6.00 | AttenGpKa training set | 1 » 0 |
| 6.00 | AttenGpKa training set | 1 » 0 |
| 6.10 | IUPAC digitized pKa | 1 » 0 |
| 6.10 | OCHEM | 1 » 0 |
| 6.10 | OCHEM | 1 » 0 |
| 6.10 | Baltruschat ChEMBL | 1 » 0 |
| 13.40 | AttenGpKa training set | 0 » -1 |
| 13.42 | IUPAC digitized pKa | 0 » -1 |
| 13.42 | Baltruschat ChEMBL | 0 » -1 |
| 13.42 | AttenGpKa training set | 0 » -1 |
| 13.48 | Datawarrior | 0 » -1 |
| 13.48 | OCHEM | 0 » -1 |