Molecule ID: mol5477
SMILES: NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
InChI: InChI=1S/C13H15N3O3/c14-6-12(17)16-11(13(18)19)5-8-7-15-10-4-2-1-3-9(8)10/h1-4,7,11,15H,5-6,14H2,(H,16,17)(H,18,19)/t11-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.14 | QSARToolbox | 1 » 0 |
| 4.60 | QSARToolbox | 1 » 0 |
| 8.04 | QSARToolbox | 0 » -1 |
| 8.04 | AttenGpKa training set | 0 » -1 |
| 8.06 | IUPAC digitized pKa | 0 » -1 |