Molecule ID: mol5449
SMILES: N#Cc1cccc(NCC(=O)O)c1
InChI: InChI=1S/C9H8N2O2/c10-5-7-2-1-3-8(4-7)11-6-9(12)13/h1-4,11H,6H2,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.28 | IUPAC digitized pKa | 1 » 0 |
| 0.28 | AttenGpKa training set | 1 » 0 |
| 3.78 | IUPAC digitized pKa | 0 » -1 |
| 3.78 | AttenGpKa training set | 0 » -1 |