Molecule ID: mol55
SMILES: O=C1CC2(CCCC2)CC(=O)N1CCCCN1CCN(c2ncccn2)CC1
InChI: InChI=1S/C21H31N5O2/c27-18-16-21(6-1-2-7-21)17-19(28)26(18)11-4-3-10-24-12-14-25(15-13-24)20-22-8-5-9-23-20/h5,8-9H,1-4,6-7,10-17H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.64 | AttenGpKa training set | 3 » 2 |
| 7.57 | AttenGpKa training set | 1 » 0 |
| 7.59 | OCHEM | 1 » 0 |
| 7.60 | OCHEM | 1 » 0 |
| 7.60 | Settimo | 1 » 0 |
| 7.61 | OCHEM | 1 » 0 |
| 7.61 | Hunt | 1 » 0 |