Molecule ID: mol6041
SMILES: N=C(CCNc1ccccc1)NO
InChI: InChI=1S/C9H13N3O/c10-9(12-13)6-7-11-8-4-2-1-3-5-8/h1-5,11,13H,6-7H2,(H2,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.45 | IUPAC digitized pKa | 2 » 1 |
| 2.45 | Datawarrior | 2 » 1 |
| 2.45 | QSARToolbox | 2 » 1 |
| 5.35 | OCHEM | 2 » 1 |
| 5.35 | IUPAC digitized pKa | 1 » 0 |
| 5.35 | Datawarrior | 2 » 1 |