Molecule ID: mol29447
SMILES: NCCC(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChI: InChI=1S/C9H14N4O3/c10-2-1-8(14)13-7(9(15)16)3-6-4-11-5-12-6/h4-5,7H,1-3,10H2,(H,11,12)(H,13,14)(H,15,16)/t7-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.63 | QSARToolbox | 3 » 2 |
| 2.70 | AttenGpKa training set | 3 » 2 |
| 2.77 | QSARToolbox | 3 » 2 |
| 6.74 | QSARToolbox | 1 » 0 |
| 6.81 | AttenGpKa training set | 1 » 0 |
| 6.88 | QSARToolbox | 1 » 0 |
| 6.90 | QSARToolbox | 1 » 0 |
| 9.35 | QSARToolbox | 0 » -1 |
| 9.44 | AttenGpKa training set | 0 » -1 |
| 9.70 | QSARToolbox | 0 » -1 |
| 9.70 | QSARToolbox | 0 » -1 |