Molecule ID: mol137
SMILES: CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5
InChI: InChI=1S/C17H19NO3/c1-18-7-6-17-10-3-5-13(20)16(17)21-15-12(19)4-2-9(14(15)17)8-11(10)18/h2-5,10-11,13,16,19-20H,6-8H2,1H3/t10-,11+,13-,16-,17-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.79 | QSARToolbox | 1 » 0 |
| 5.79 | QSARToolbox | 1 » 0 |
| 6.12 | QSARToolbox | 1 » 0 |
| 6.12 | QSARToolbox | 1 » 0 |
| 6.13 | QSARToolbox | 1 » 0 |
| 6.13 | QSARToolbox | 1 » 0 |
| 6.14 | QSARToolbox | 1 » 0 |
| 6.14 | QSARToolbox | 1 » 0 |
| 6.14 | QSARToolbox | 1 » 0 |
| 7.87 | AttenGpKa training set | 1 » 0 |
| 7.96 | Datawarrior | 1 » 0 |
| 8.03 | IUPAC digitized pKa | 1 » 0 |
| 8.05 | QSARToolbox | 1 » 0 |
| 8.05 | QSARToolbox | 1 » 0 |
| 8.07 | IUPAC digitized pKa | 1 » 0 |
| 8.13 | Baltruschat ChEMBL | 1 » 0 |
| 8.17 | Baltruschat ChEMBL | 1 » 0 |
| 8.18 | OCHEM | 1 » 0 |
| 8.18 | OCHEM | 1 » 0 |
| 8.18 | OCHEM | 1 » 0 |
| 8.18 | OCHEM | 1 » 0 |
| 8.18 | Hunt | 1 » 0 |
| 8.18 | OCHEM | 1 » 0 |
| 8.18 | Baltruschat ChEMBL | 1 » 0 |
| 8.18 | Baltruschat ChEMBL | 1 » 0 |
| 8.18 | Baltruschat ChEMBL | 1 » 0 |
| 8.18 | Baltruschat ChEMBL | 1 » 0 |
| 8.18 | Settimo | 1 » 0 |
| 8.18 | Settimo | 1 » 0 |
| 8.20 | Jensen | 1 » 0 |
| 8.21 | IUPAC digitized pKa | 1 » 0 |
| 8.30 | OCHEM | 1 » 0 |
| 8.30 | Baltruschat ChEMBL | 1 » 0 |
| 8.31 | IUPAC digitized pKa | 1 » 0 |
| 9.26 | Baltruschat ChEMBL | 0 » -1 |
| 9.26 | Baltruschat ChEMBL | 0 » -1 |
| 9.29 | QSARToolbox | 0 » -1 |
| 9.29 | QSARToolbox | 0 » -1 |
| 9.40 | OCHEM | 0 » -1 |
| 9.40 | OCHEM | 0 » -1 |
| 9.46 | Baltruschat ChEMBL | 0 » -1 |
| 9.51 | IUPAC digitized pKa | 0 » -1 |
| 9.60 | Baltruschat ChEMBL | 0 » -1 |
| 9.85 | IUPAC digitized pKa | 0 » -1 |
| 9.85 | Datawarrior | 0 » -1 |
| 9.85 | AttenGpKa training set | 0 » -1 |
| 9.85 | QSARToolbox | 0 » -1 |