Molecule ID: mol5483
SMILES: NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
InChI: InChI=1S/C11H14N2O4/c12-6-10(15)13-9(11(16)17)5-7-1-3-8(14)4-2-7/h1-4,9,14H,5-6,12H2,(H,13,15)(H,16,17)/t9-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.98 | IUPAC digitized pKa | 1 » 0 |
| 3.01 | QSARToolbox | 1 » 0 |
| 8.21 | AttenGpKa training set | 0 » -1 |
| 8.22 | QSARToolbox | 0 » -1 |
| 8.24 | IUPAC digitized pKa | 0 » -1 |
| 8.37 | QSARToolbox | 0 » -1 |
| 8.40 | IUPAC digitized pKa | 0 » -1 |
| 9.98 | AttenGpKa training set | -1 » -2 |
| 10.31 | QSARToolbox | -1 » -2 |
| 10.35 | IUPAC digitized pKa | -1 » -2 |