Molecule ID: mol5399
SMILES: NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
InChI: InChI=1S/C8H12N4O3/c9-2-7(13)12-6(8(14)15)1-5-3-10-4-11-5/h3-4,6H,1-2,9H2,(H,10,11)(H,12,13)(H,14,15)/t6-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.61 | QSARToolbox | 2 » 1 |
| 2.66 | IUPAC digitized pKa | 2 » 1 |
| 6.77 | QSARToolbox | 1 » 0 |
| 6.77 | IUPAC digitized pKa | 1 » 0 |
| 6.79 | IUPAC digitized pKa | 1 » 0 |
| 8.14 | QSARToolbox | 0 » -1 |
| 8.20 | IUPAC digitized pKa | 0 » -1 |
| 8.24 | IUPAC digitized pKa | 0 » -1 |