Molecule ID: mol368
SMILES: CCn1nc(C(=O)O)c(=O)c2cc3c(cc21)OCO3
InChI: InChI=1S/C12H10N2O5/c1-2-14-7-4-9-8(18-5-19-9)3-6(7)11(15)10(13-14)12(16)17/h3-4H,2,5H2,1H3,(H,16,17)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.36 | OCHEM | 0 » -1 |
| 4.36 | Hunt | 0 » -1 |
| 4.70 | OCHEM | 0 » -1 |
| 4.70 | Baltruschat ChEMBL | 0 » -1 |
| 4.70 | Settimo | 0 » -1 |
| 5.04 | AttenGpKa training set | 0 » -1 |