Molecule ID: mol1742
SMILES: NCCc1ccccn1
InChI: InChI=1S/C7H10N2/c8-5-4-7-3-1-2-6-9-7/h1-3,6H,4-5,8H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.61 | QSARToolbox | 2 » 1 |
| 3.61 | IUPAC digitized pKa | 2 » 1 |
| 3.78 | IUPAC digitized pKa | 2 » 1 |
| 3.80 | IUPAC digitized pKa | 2 » 1 |
| 3.80 | OCHEM | 2 » 1 |
| 3.84 | IUPAC digitized pKa | 2 » 1 |
| 3.92 | IUPAC digitized pKa | 2 » 1 |
| 3.93 | Datawarrior | 2 » 1 |
| 3.94 | IUPAC digitized pKa | 2 » 1 |
| 9.17 | IUPAC digitized pKa | 1 » 0 |
| 9.51 | Datawarrior | 1 » 0 |
| 9.51 | OCHEM | 1 » 0 |
| 9.52 | IUPAC digitized pKa | 1 » 0 |
| 9.52 | IUPAC digitized pKa | 1 » 0 |
| 9.52 | Baltruschat ChEMBL | 1 » 0 |
| 9.59 | IUPAC digitized pKa | 1 » 0 |
| 9.75 | IUPAC digitized pKa | 1 » 0 |
| 9.75 | OCHEM | 1 » 0 |
| 9.78 | OCHEM | 1 » 0 |
| 9.78 | OCHEM | 1 » 0 |
| 9.78 | Hunt | 1 » 0 |
| 9.78 | OCHEM | 1 » 0 |
| 10.03 | IUPAC digitized pKa | 1 » 0 |
| 10.03 | Organic Oxygen Acids and Nitrogen Bases | 1 » 0 |