Molecule ID: mol4059
SMILES: CCOc1nc(NCC(=O)O)c(N)c(C(=O)O)n1
InChI: InChI=1S/C9H12N4O5/c1-2-18-9-12-6(8(16)17)5(10)7(13-9)11-3-4(14)15/h2-3,10H2,1H3,(H,14,15)(H,16,17)(H,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.99 | QSARToolbox | 0 » -1 |
| 3.60 | QSARToolbox | 0 » -1 |
| 3.60 | IUPAC digitized pKa | 0 » -1 |
| 3.60 | IUPAC digitized pKa | 0 » -1 |
| 6.70 | QSARToolbox | -1 » -2 |
| 7.33 | QSARToolbox | -1 » -2 |
| 7.33 | IUPAC digitized pKa | -1 » -2 |
| 7.33 | IUPAC digitized pKa | -1 » -2 |