Molecule ID: mol4057
SMILES: Nc1c(NCC(=O)O)nc(Cl)nc1C(=O)O
InChI: InChI=1S/C7H7ClN4O4/c8-7-11-4(6(15)16)3(9)5(12-7)10-1-2(13)14/h1,9H2,(H,13,14)(H,15,16)(H,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.05 | IUPAC digitized pKa | 0 » -1 |
| 3.32 | IUPAC digitized pKa | 0 » -1 |
| 3.50 | QSARToolbox | -1 » -2 |
| 4.44 | IUPAC digitized pKa | -1 » -2 |
| 4.48 | IUPAC digitized pKa | -1 » -2 |
| 4.48 | QSARToolbox | -1 » -2 |