Molecule ID: mol4058
SMILES: CN(C)c1nc(NCC(=O)O)c(N)c(C(=O)O)n1
InChI: InChI=1S/C9H13N5O4/c1-14(2)9-12-6(8(17)18)5(10)7(13-9)11-3-4(15)16/h3,10H2,1-2H3,(H,15,16)(H,17,18)(H,11,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.77 | IUPAC digitized pKa | -1 » -2 |
| 9.85 | IUPAC digitized pKa | -1 » -2 |
| 9.85 | IUPAC digitized pKa | -1 » -2 |
| 9.85 | QSARToolbox | -1 » -2 |