Molecule ID: mol15571
SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChI: InChI=1S/C12H20N4O3/c1-7(2)3-9(13)11(17)16-10(12(18)19)4-8-5-14-6-15-8/h5-7,9-10H,3-4,13H2,1-2H3,(H,14,15)(H,16,17)(H,18,19)/t9-,10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.76 | QSARToolbox | 2 » 1 |
| 2.76 | Datawarrior | 2 » 1 |
| 6.69 | Datawarrior | 1 » 0 |
| 7.78 | Datawarrior | 0 » -1 |