Molecule ID: mol1965
SMILES: C=C[C@H]1C[N@@]2CC[C@H]1C[C@H]2[C@H](O)c1ccnc2ccc(OC)cc12
InChI: InChI=1S/C20H24N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h3-6,8,11,13-14,19-20,23H,1,7,9-10,12H2,2H3/t13-,14-,19-,20+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.60 | OCHEM | 2 » 1 |
| 3.10 | OCHEM | 2 » 1 |
| 4.13 | IUPAC digitized pKa | 2 » 1 |
| 4.18 | AttenGpKa training set | 2 » 1 |
| 4.21 | IUPAC digitized pKa | 2 » 1 |
| 4.32 | IUPAC digitized pKa | 2 » 1 |
| 4.32 | QSARToolbox | 2 » 1 |
| 4.33 | QSARToolbox | 2 » 1 |
| 4.33 | IUPAC digitized pKa | 2 » 1 |
| 4.50 | IUPAC digitized pKa | 2 » 1 |
| 4.60 | IUPAC digitized pKa | 2 » 1 |
| 5.70 | QSARToolbox | 2 » 1 |
| 5.90 | QSARToolbox | 2 » 1 |
| 8.23 | IUPAC digitized pKa | 1 » 0 |
| 8.34 | IUPAC digitized pKa | 1 » 0 |
| 8.40 | QSARToolbox | 1 » 0 |
| 8.40 | IUPAC digitized pKa | 1 » 0 |
| 8.52 | IUPAC digitized pKa | 1 » 0 |
| 8.55 | OCHEM | 1 » 0 |
| 8.56 | OCHEM | 1 » 0 |
| 8.58 | AttenGpKa training set | 1 » 0 |
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | OCHEM | 1 » 0 |
| 8.80 | Hunt | 1 » 0 |
| 9.85 | QSARToolbox | 1 » 0 |
| 9.91 | QSARToolbox | 1 » 0 |