Molecule ID: mol8048
SMILES: CC1(C)CC(=O)C(C2NC(N)=Nc3nccnc32)C(=O)C1
InChI: InChI=1S/C14H17N5O2/c1-14(2)5-7(20)9(8(21)6-14)10-11-12(17-4-3-16-11)19-13(15)18-10/h3-4,9-10H,5-6H2,1-2H3,(H3,15,17,18,19)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.83 | IUPAC digitized pKa | 1 » 0 |
| 8.88 | AttenGpKa training set | 1 » 0 |