Molecule ID: mol19715
SMILES: O=C(Nc1cc(-c2cc3c([nH]2)C2(CCNCC2)CNC3=O)ccn1)c1ccc2ccccc2c1
InChI: InChI=1S/C27H25N5O2/c33-25(20-6-5-17-3-1-2-4-18(17)13-20)32-23-14-19(7-10-29-23)22-15-21-24(31-22)27(16-30-26(21)34)8-11-28-12-9-27/h1-7,10,13-15,28,31H,8-9,11-12,16H2,(H,30,34)(H,29,32,33)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.20 | Baltruschat ChEMBL | 1 » 0 |