Molecule ID: mol4745
SMILES: Cc1ncnc2c1N(C=O)CCN2Cc1ccccc1
InChI: InChI=1S/C15H16N4O/c1-12-14-15(17-10-16-12)18(7-8-19(14)11-20)9-13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.42 | IUPAC digitized pKa | 1 » 0 |
| 5.46 | QSARToolbox | 1 » 0 |