Molecule ID: mol6272
SMILES: N=C(CC(N)c1ccccc1)NO
InChI: InChI=1S/C9H13N3O/c10-8(6-9(11)12-13)7-4-2-1-3-5-7/h1-5,8,13H,6,10H2,(H2,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.75 | IUPAC digitized pKa | 2 » 1 |
| 3.75 | Datawarrior | 2 » 1 |
| 3.75 | QSARToolbox | 2 » 1 |
| 8.00 | IUPAC digitized pKa | 1 » 0 |
| 8.00 | Datawarrior | 2 » 1 |
| 8.00 | OCHEM | 2 » 1 |