Molecule ID: mol14437
SMILES: NCCC(=O)NC(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)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.63 | Datawarrior | 3 » 2 |
| 2.64 | QSARToolbox | 3 » 2 |
| 2.70 | Datawarrior | 3 » 2 |
| 2.73 | QSARToolbox | 3 » 2 |
| 2.76 | OCHEM | 3 » 2 |
| 2.96 | Datawarrior | 2 » 1 |
| 2.96 | QSARToolbox | 2 » 1 |
| 6.74 | Datawarrior | 1 » 0 |
| 6.89 | Datawarrior | 1 » 0 |
| 7.08 | Datawarrior | 1 » 0 |
| 9.35 | Datawarrior | 0 » -1 |
| 9.48 | Datawarrior | 0 » -1 |
| 9.61 | OCHEM | 0 » -1 |
| 9.61 | Datawarrior | 0 » -1 |