Molecule ID: mol2083
SMILES: NCCc1ccccc1
InChI: InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.08 | Baltruschat ChEMBL | 1 » 0 |
| 9.78 | IUPAC digitized pKa | 1 » 0 |
| 9.79 | IUPAC digitized pKa | 1 » 0 |
| 9.83 | AttenGpKa training set | 1 » 0 |
| 9.83 | IUPAC digitized pKa | 1 » 0 |
| 9.83 | OCHEM | 1 » 0 |
| 9.83 | OCHEM | 1 » 0 |
| 9.84 | OCHEM | 1 » 0 |
| 9.84 | IUPAC digitized pKa | 1 » 0 |
| 9.84 | OCHEM | 1 » 0 |
| 9.84 | Hunt | 1 » 0 |
| 9.86 | IUPAC digitized pKa | 1 » 0 |
| 9.88 | IUPAC digitized pKa | 1 » 0 |
| 9.88 | IUPAC digitized pKa | 1 » 0 |
| 9.89 | Datawarrior | 1 » 0 |
| 9.89 | OCHEM | 1 » 0 |
| 9.96 | IUPAC digitized pKa | 1 » 0 |
| 9.96 | OCHEM | 1 » 0 |
| 9.96 | OCHEM | 1 » 0 |