Molecule ID: mol20153
SMILES: CO[C@H]1CN(CCn2c(=O)ccc3ccc(C#N)cc32)CC[C@@H]1NCc1cc2c(cn1)OCCO2
InChI: InChI=1S/C26H29N5O4/c1-33-25-17-30(8-9-31-22-12-18(14-27)2-3-19(22)4-5-26(31)32)7-6-21(25)29-15-20-13-23-24(16-28-20)35-11-10-34-23/h2-5,12-13,16,21,25,29H,6-11,15,17H2,1H3/t21-,25-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.25 | OCHEM | 1 » 0 |
| 7.25 | Baltruschat ChEMBL | 1 » 0 |