Molecule ID: mol1836
SMILES: NCCc1ccc(O)cc1
InChI: InChI=1S/C8H11NO/c9-6-5-7-1-3-8(10)4-2-7/h1-4,10H,5-6,9H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.22 | IUPAC digitized pKa | 1 » 0 |
| 9.30 | IUPAC digitized pKa | 1 » 0 |
| 9.30 | OCHEM | 1 » 0 |
| 9.30 | OCHEM | 1 » 0 |
| 9.30 | QSARToolbox | 1 » 0 |
| 9.39 | IUPAC digitized pKa | 1 » 0 |
| 9.42 | Datawarrior | 1 » 0 |
| 9.42 | QSARToolbox | 1 » 0 |
| 9.42 | OCHEM | 1 » 0 |
| 9.45 | Datawarrior | 1 » 0 |
| 9.53 | QSARToolbox | 1 » 0 |
| 9.53 | IUPAC digitized pKa | 1 » 0 |
| 9.62 | AttenGpKa training set | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |
| 9.70 | OCHEM | 1 » 0 |
| 9.74 | IUPAC digitized pKa | 1 » 0 |
| 9.77 | IUPAC digitized pKa | 1 » 0 |
| 9.77 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |
| 9.77 | OCHEM | 1 » 0 |
| 9.77 | OCHEM | 1 » 0 |
| 9.77 | OCHEM | 1 » 0 |
| 9.77 | OCHEM | 1 » 0 |
| 9.77 | AttenGpKa training set | 1 » 0 |
| 9.92 | OCHEM | 0 » -1 |
| 10.39 | Datawarrior | 0 » -1 |
| 10.52 | IUPAC digitized pKa | 0 » -1 |
| 10.52 | QSARToolbox | 0 » -1 |
| 10.78 | QSARToolbox | 0 » -1 |
| 10.78 | QSARToolbox | 0 » -1 |
| 10.78 | IUPAC digitized pKa | 0 » -1 |
| 10.84 | Datawarrior | 0 » -1 |
| 10.90 | QSARToolbox | 0 » -1 |
| 10.90 | IUPAC digitized pKa | 0 » -1 |
| 10.90 | OCHEM | 0 » -1 |
| 10.90 | Hunt | 0 » -1 |
| 10.90 | OCHEM | 0 » -1 |
| 10.90 | OCHEM | 0 » -1 |
| 10.90 | AttenGpKa training set | 0 » -1 |