Molecule ID: mol27529
SMILES: O=c1[nH][nH]c(=O)n1-c1ccccc1
InChI: InChI=1S/C8H7N3O2/c12-7-9-10-8(13)11(7)6-4-2-1-3-5-6/h1-5H,(H,9,12)(H,10,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 5.20 | AttenGpKa training set | 1 » 0 |
| 5.29 | QSARToolbox | 1 » 0 |