Molecule ID: mol15396
SMILES: N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChI: InChI=1S/C12H16N6O3/c13-9(1-7-3-14-5-16-7)11(19)18-10(12(20)21)2-8-4-15-6-17-8/h3-6,9-10H,1-2,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)/t9-,10-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.25 | Datawarrior | 3 » 2 |
| 2.25 | QSARToolbox | 3 » 2 |
| 2.25 | AttenGpKa training set | 3 » 2 |
| 5.60 | QSARToolbox | 2 » 1 |
| 5.60 | Datawarrior | 2 » 1 |
| 5.60 | AttenGpKa training set | 2 » 1 |
| 6.80 | Datawarrior | 1 » 0 |
| 6.80 | AttenGpKa training set | 1 » 0 |
| 7.80 | Datawarrior | 0 » -1 |
| 7.80 | AttenGpKa training set | 0 » -1 |