Molecule ID: mol2612
SMILES: Cn1cc(-c2nnn[nH]2)cc1-c1c2c(=O)n(C)c(=O)n(CC3CC3)c2nn1Cc1ccnc2ccc(Cl)cc12
InChI: InChI=1S/C26H23ClN10O2/c1-34-12-16(23-29-32-33-30-23)9-20(34)22-21-24(36(11-14-3-4-14)26(39)35(2)25(21)38)31-37(22)13-15-7-8-28-19-6-5-17(27)10-18(15)19/h5-10,12,14H,3-4,11,13H2,1-2H3,(H,29,30,32,33)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.97 | Manchester | 1 » 0 |
| 5.00 | Manchester | 0 » -1 |