Molecule ID: mol12563
SMILES: NCC(=O)NCCc1c[nH]cn1
InChI: InChI=1S/C7H12N4O/c8-3-7(12)10-2-1-6-4-9-5-11-6/h4-5H,1-3,8H2,(H,9,11)(H,10,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.76 | Datawarrior | 2 » 1 |
| 6.76 | QSARToolbox | 2 » 1 |
| 7.40 | OCHEM | 1 » 0 |
| 8.04 | Datawarrior | 1 » 0 |