Molecule ID: mol66
SMILES: COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341
InChI: InChI=1S/C18H21NO3/c1-19-8-7-18-11-4-5-13(20)17(18)22-16-14(21-2)6-3-10(15(16)18)9-12(11)19/h3-6,11-13,17,20H,7-9H2,1-2H3/t11-,12+,13-,17-,18-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.79 | QSARToolbox | 1 » 0 |
| 5.79 | QSARToolbox | 1 » 0 |
| 5.92 | QSARToolbox | 1 » 0 |
| 5.92 | QSARToolbox | 1 » 0 |
| 6.05 | QSARToolbox | 1 » 0 |
| 6.05 | QSARToolbox | 1 » 0 |
| 6.10 | QSARToolbox | 1 » 0 |
| 6.10 | QSARToolbox | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 8.04 | QSARToolbox | 1 » 0 |
| 8.04 | QSARToolbox | 1 » 0 |
| 8.04 | IUPAC digitized pKa | 1 » 0 |
| 8.05 | Datawarrior | 1 » 0 |
| 8.10 | Jensen | 1 » 0 |
| 8.15 | IUPAC digitized pKa | 1 » 0 |
| 8.17 | IUPAC digitized pKa | 1 » 0 |
| 8.20 | OCHEM | 1 » 0 |
| 8.20 | OCHEM | 1 » 0 |
| 8.20 | Hunt | 1 » 0 |
| 8.20 | Baltruschat ChEMBL | 1 » 0 |
| 8.20 | Baltruschat ChEMBL | 1 » 0 |
| 8.20 | Settimo | 1 » 0 |
| 8.20 | Settimo | 1 » 0 |
| 8.21 | IUPAC digitized pKa | 1 » 0 |
| 8.22 | OCHEM | 1 » 0 |
| 8.22 | OCHEM | 1 » 0 |
| 8.22 | OCHEM | 1 » 0 |
| 8.22 | OCHEM | 1 » 0 |
| 8.22 | Baltruschat ChEMBL | 1 » 0 |
| 8.22 | Settimo | 1 » 0 |
| 8.22 | QSARToolbox | 1 » 0 |
| 8.22 | QSARToolbox | 1 » 0 |
| 8.25 | IUPAC digitized pKa | 1 » 0 |
| 8.40 | OCHEM | 1 » 0 |
| 8.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.48 | Baltruschat ChEMBL | 1 » 0 |