Molecule ID: mol16073
SMILES: N=C(N)Oc1ccc(Oc2ccc(OC(=N)N)cc2)cc1
InChI: InChI=1S/C14H14N4O3/c15-13(16)20-11-5-1-9(2-6-11)19-10-3-7-12(8-4-10)21-14(17)18/h1-8H,(H3,15,16)(H3,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 10.40 | Baltruschat ChEMBL | 1 » 0 |
| 10.40 | AttenGpKa training set | 1 » 0 |
| 10.70 | Baltruschat ChEMBL | 0 » -1 |