Molecule ID: mol5212
SMILES: CC[C@@H]1C(=O)OC[C@@H]1Cc1cncn1C
InChI: InChI=1S/C11H16N2O2/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2/h5,7-8,10H,3-4,6H2,1-2H3/t8-,10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.78 | OCHEM | 1 » 0 |
| 6.78 | OCHEM | 1 » 0 |
| 6.84 | QSARToolbox | 1 » 0 |
| 6.90 | QSARToolbox | 1 » 0 |
| 6.97 | QSARToolbox | 1 » 0 |
| 6.97 | QSARToolbox | 1 » 0 |
| 6.99 | Datawarrior | 1 » 0 |
| 7.03 | OCHEM | 1 » 0 |
| 7.03 | OCHEM | 1 » 0 |