Molecule ID: mol14712
SMILES: Cc1c(Cn2ccnc2)n(C)c2ccc(C(=O)O)cc12
InChI: InChI=1S/C15H15N3O2/c1-10-12-7-11(15(19)20)3-4-13(12)17(2)14(10)8-18-6-5-16-9-18/h3-7,9H,8H2,1-2H3,(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.08 | OCHEM | 1 » 0 |
| 4.08 | QSARToolbox | 1 » 0 |
| 4.08 | QSARToolbox | 1 » 0 |
| 4.08 | Datawarrior | 1 » 0 |
| 6.32 | Datawarrior | 0 » -1 |
| 6.32 | OCHEM | 0 » -1 |