Molecule ID: mol2440
SMILES: CNCCc1ccccn1
InChI: InChI=1S/C8H12N2/c1-9-7-5-8-4-2-3-6-10-8/h2-4,6,9H,5,7H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.38 | IUPAC digitized pKa | 2 » 1 |
| 3.46 | IUPAC digitized pKa | 2 » 1 |
| 3.57 | IUPAC digitized pKa | 2 » 1 |
| 3.57 | OCHEM | 2 » 1 |
| 3.58 | IUPAC digitized pKa | 2 » 1 |
| 3.90 | Jensen | 2 » 1 |
| 4.56 | AttenGpKa training set | 2 » 1 |
| 9.49 | IUPAC digitized pKa | 1 » 0 |
| 9.65 | IUPAC digitized pKa | 1 » 0 |
| 9.65 | OCHEM | 1 » 0 |
| 9.65 | OCHEM | 1 » 0 |
| 9.72 | OCHEM | 1 » 0 |
| 9.78 | IUPAC digitized pKa | 1 » 0 |
| 9.78 | OCHEM | 1 » 0 |
| 9.78 | Hunt | 1 » 0 |
| 10.00 | Jensen | 1 » 0 |
| 10.08 | AttenGpKa training set | 1 » 0 |
| 10.13 | IUPAC digitized pKa | 1 » 0 |