Molecule ID: mol8440
SMILES: Oc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)NCC[C@@]341
InChI: InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2/t9-,10+,12-,15-,16-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.66 | OCHEM | 1 » 0 |
| 8.66 | OCHEM | 1 » 0 |
| 8.66 | Baltruschat ChEMBL | 1 » 0 |
| 9.76 | IUPAC digitized pKa | 0 » -1 |
| 9.80 | OCHEM | 0 » -1 |
| 9.80 | OCHEM | 0 » -1 |
| 9.80 | OCHEM | 0 » -1 |
| 9.80 | Baltruschat ChEMBL | 0 » -1 |