Molecule ID: mol14436
SMILES: C[C@H](N)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)O
InChI: InChI=1S/C9H14N4O3/c1-5(10)8(14)13-7(9(15)16)2-6-3-11-4-12-6/h3-5,7H,2,10H2,1H3,(H,11,12)(H,13,14)(H,15,16)/t5-,7-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.64 | OCHEM | 2 » 1 |
| 2.64 | OCHEM | 2 » 1 |
| 2.73 | Datawarrior | 2 » 1 |
| 2.73 | QSARToolbox | 2 » 1 |
| 6.76 | Datawarrior | 1 » 0 |
| 6.76 | QSARToolbox | 1 » 0 |
| 6.86 | OCHEM | 1 » 0 |
| 6.86 | OCHEM | 1 » 0 |
| 8.08 | QSARToolbox | 0 » -1 |
| 8.08 | Datawarrior | 0 » -1 |
| 9.66 | AttenGpKa training set | -1 » -2 |