Molecule ID: mol5486
SMILES: NC(=O)[C@@H](N)Cc1ccc(O)cc1
InChI: InChI=1S/C9H12N2O2/c10-8(9(11)13)5-6-1-3-7(12)4-2-6/h1-4,8,12H,5,10H2,(H2,11,13)/t8-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.37 | QSARToolbox | 1 » 0 |
| 7.48 | IUPAC digitized pKa | 1 » 0 |
| 7.48 | AttenGpKa training set | 1 » 0 |
| 7.57 | IUPAC digitized pKa | 1 » 0 |
| 8.05 | IUPAC digitized pKa | 1 » 0 |
| 9.89 | IUPAC digitized pKa | 0 » -1 |
| 9.89 | AttenGpKa training set | 0 » -1 |
| 10.20 | IUPAC digitized pKa | 0 » -1 |