Molecule ID: mol1261
SMILES: CN(C)CCN(Cc1ccccc1)c1ccccn1
InChI: InChI=1S/C16H21N3/c1-18(2)12-13-19(16-10-6-7-11-17-16)14-15-8-4-3-5-9-15/h3-11H,12-14H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.90 | AttenGpKa training set | 2 » 1 |
| 3.92 | IUPAC digitized pKa | 2 » 1 |
| 3.92 | Hunt | 2 » 1 |
| 3.92 | OCHEM | 2 » 1 |
| 3.92 | QSARToolbox | 2 » 1 |
| 8.15 | IUPAC digitized pKa | 1 » 0 |
| 8.50 | OCHEM | 1 » 0 |
| 8.68 | AttenGpKa training set | 1 » 0 |
| 8.70 | IUPAC digitized pKa | 1 » 0 |
| 8.95 | QSARToolbox | 1 » 0 |
| 8.95 | IUPAC digitized pKa | 1 » 0 |
| 8.96 | IUPAC digitized pKa | 1 » 0 |
| 8.96 | Hunt | 1 » 0 |
| 8.96 | QSARToolbox | 1 » 0 |