Molecule ID: mol5452
SMILES: Cc1cccc(NCC(=O)O)c1
InChI: InChI=1S/C9H11NO2/c1-7-3-2-4-8(5-7)10-6-9(11)12/h2-5,10H,6H2,1H3,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.89 | IUPAC digitized pKa | 1 » 0 |
| 1.89 | AttenGpKa training set | 1 » 0 |
| 4.49 | AttenGpKa training set | 0 » -1 |
| 4.60 | IUPAC digitized pKa | 0 » -1 |