Molecule ID: mol167
SMILES: O=c1[nH]c2ccccc2n1CCCN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1
InChI: InChI=1S/C22H24ClN5O2/c23-15-6-7-20-18(14-15)25-22(30)28(20)16-8-12-26(13-9-16)10-3-11-27-19-5-2-1-4-17(19)24-21(27)29/h1-2,4-7,14,16H,3,8-13H2,(H,24,29)(H,25,30)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.48 | OCHEM | 1 » 0 |
| 7.70 | Baltruschat ChEMBL | 1 » 0 |
| 7.90 | OCHEM | 1 » 0 |
| 7.90 | OCHEM | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 7.90 | Baltruschat ChEMBL | 1 » 0 |
| 7.90 | Settimo | 1 » 0 |
| 7.90 | Settimo | 1 » 0 |
| 8.06 | Baltruschat ChEMBL | 1 » 0 |
| 9.38 | OCHEM | 0 » -1 |