Molecule ID: mol16830
SMILES: COCCN1CCC[C@@H](Cn2c(-c3ccccc3C)nc3cn(-c4ccc(Cl)cc4)nc3c2=O)C1
InChI: InChI=1S/C27H30ClN5O2/c1-19-6-3-4-8-23(19)26-29-24-18-33(22-11-9-21(28)10-12-22)30-25(24)27(34)32(26)17-20-7-5-13-31(16-20)14-15-35-2/h3-4,6,8-12,18,20H,5,7,13-17H2,1-2H3/t20-/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.50 | Baltruschat ChEMBL | 1 » 0 |