Molecule ID: mol143
SMILES: CC(C)NCC(O)COc1ccc(CCOCC2CC2)cc1
InChI: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.21 | OCHEM | 1 » 0 |
| 9.21 | OCHEM | 1 » 0 |
| 9.21 | Baltruschat ChEMBL | 1 » 0 |
| 9.21 | Settimo | 1 » 0 |
| 9.21 | Settimo | 1 » 0 |
| 9.40 | Baltruschat ChEMBL | 1 » 0 |
| 9.40 | AttenGpKa training set | 1 » 0 |