Molecule ID: mol4684
SMILES: c1ccc2[nH]nnc2c1
InChI: InChI=1S/C6H5N3/c1-2-4-6-5(3-1)7-9-8-6/h1-4H,(H,7,8,9)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.01 | AttenGpKa training set | 1 » 0 |
| 1.60 | IUPAC digitized pKa | 1 » 0 |
| 1.60 | Datawarrior | 1 » 0 |
| 1.60 | OCHEM | 1 » 0 |
| 1.60 | Baltruschat ChEMBL | 1 » 0 |
| 1.60 | QSARToolbox | 1 » 0 |
| 8.11 | IUPAC digitized pKa | 0 » -1 |
| 8.20 | IUPAC digitized pKa | 0 » -1 |
| 8.37 | IUPAC digitized pKa | 0 » -1 |
| 8.37 | OCHEM | 0 » -1 |
| 8.37 | OCHEM | 0 » -1 |
| 8.39 | Datawarrior | 0 » -1 |
| 8.39 | OCHEM | 0 » -1 |
| 8.44 | QSARToolbox | 0 » -1 |
| 8.51 | AttenGpKa training set | 0 » -1 |
| 8.57 | QSARToolbox | 0 » -1 |
| 8.57 | QSARToolbox | 0 » -1 |
| 8.57 | AttenGpKa training set | 0 » -1 |
| 8.60 | Baltruschat ChEMBL | 0 » -1 |
| 8.62 | OCHEM | 0 » -1 |
| 8.64 | IUPAC digitized pKa | 0 » -1 |