Molecule ID: mol15618
SMILES: C=CC(CC(C)(C)CC(C)(C)C)c1ccc2cccnc2c1O
InChI: InChI=1S/C21H29NO/c1-7-15(13-21(5,6)14-20(2,3)4)17-11-10-16-9-8-12-22-18(16)19(17)23/h7-12,15,23H,1,13-14H2,2-6H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.51 | Datawarrior | 1 » 0 |
| 4.51 | OCHEM | 1 » 0 |
| 4.51 | QSARToolbox | 1 » 0 |
| 10.03 | Datawarrior | 0 » -1 |
| 10.03 | OCHEM | 0 » -1 |