Molecule ID: mol3090
SMILES: NCCNC(=O)c1ccccc1
InChI: InChI=1S/C9H12N2O/c10-6-7-11-9(12)8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.13 | IUPAC digitized pKa | 1 » 0 |
| 9.13 | Datawarrior | 1 » 0 |
| 9.13 | OCHEM | 1 » 0 |
| 9.13 | AttenGpKa training set | 1 » 0 |
| 9.13 | OCHEM | 1 » 0 |
| 9.13 | QSARToolbox | 1 » 0 |