Molecule ID: mol330
SMILES: COc1ccc(CN2C(=O)[C@H]3[C@@H]([C@H]2C(C)C)[C@@H]2CCCN2[C@H]3c2ccc(C(=N)N)cc2)cc1
InChI: InChI=1S/C27H34N4O2/c1-16(2)24-22-21-5-4-14-30(21)25(18-8-10-19(11-9-18)26(28)29)23(22)27(32)31(24)15-17-6-12-20(33-3)13-7-17/h6-13,16,21-25H,4-5,14-15H2,1-3H3,(H3,28,29)/t21-,22-,23-,24+,25-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.30 | OCHEM | 2 » 1 |
| 6.30 | Settimo | 2 » 1 |