Molecule ID: mol139
SMILES: CN1[C@@H]2CC[C@H]1CC(OC(=O)C(CO)c1ccccc1)C2
InChI: InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)10-15(9-13)21-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.84 | OCHEM | 0 » -1 |
| 9.84 | AvLiLuMoVe | 0 » -1 |
| 9.84 | Settimo | 0 » -1 |
| 9.84 | Settimo | 0 » -1 |
| 9.85 | IUPAC digitized pKa | 0 » -1 |
| 10.20 | IUPAC digitized pKa | 0 » -1 |