Molecule ID: mol17027
SMILES: Cc1c(O)c(=O)ccn1CCCn1ccnc1
InChI: InChI=1S/C12H15N3O2/c1-10-12(17)11(16)3-7-15(10)6-2-5-14-8-4-13-9-14/h3-4,7-9,17H,2,5-6H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.08 | Baltruschat ChEMBL | 2 » 1 |
| 3.13 | Baltruschat ChEMBL | 2 » 1 |
| 6.60 | Baltruschat ChEMBL | 1 » 0 |
| 6.71 | Baltruschat ChEMBL | 1 » 0 |
| 9.82 | Baltruschat ChEMBL | 0 » -1 |
| 9.92 | Baltruschat ChEMBL | 0 » -1 |