Molecule ID: mol17840
SMILES: O=C1NCC2(CCNCC2)c2[nH]c(-c3ccnc(-c4ccc5c(c4)OCO5)n3)cc21
InChI: InChI=1S/C22H21N5O3/c28-21-14-10-16(26-19(14)22(11-25-21)4-7-23-8-5-22)15-3-6-24-20(27-15)13-1-2-17-18(9-13)30-12-29-17/h1-3,6,9-10,23,26H,4-5,7-8,11-12H2,(H,25,28)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.30 | OCHEM | 1 » 0 |
| 9.30 | Baltruschat ChEMBL | 1 » 0 |