Molecule ID: mol5167
SMILES: C=C[C@H]1CN2CC[C@H]1C[C@@H]2[C@@H](O)c1ccnc2ccccc12
InChI: InChI=1S/C19H22N2O/c1-2-13-12-21-10-8-14(13)11-18(21)19(22)16-7-9-20-17-6-4-3-5-15(16)17/h2-7,9,13-14,18-19,22H,1,8,10-12H2/t13-,14-,18+,19-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.04 | IUPAC digitized pKa | 2 » 1 |
| 4.28 | IUPAC digitized pKa | 2 » 1 |
| 5.85 | QSARToolbox | 2 » 1 |
| 5.94 | QSARToolbox | 2 » 1 |
| 6.99 | QSARToolbox | 1 » 0 |
| 8.15 | IUPAC digitized pKa | 1 » 0 |
| 8.35 | IUPAC digitized pKa | 1 » 0 |
| 8.65 | QSARToolbox | 1 » 0 |
| 9.91 | QSARToolbox | 1 » 0 |
| 9.92 | QSARToolbox | 1 » 0 |