Molecule ID: mol36334
SMILES: O=C(O)[C@H](Cc1c[nH]cn1)N(CCN(Cc1ccccn1)[C@@H](Cc1c[nH]cn1)C(=O)O)Cc1ccccn1
InChI: InChI=1S/C26H30N8O4/c35-25(36)23(11-21-13-27-17-31-21)33(15-19-5-1-3-7-29-19)9-10-34(16-20-6-2-4-8-30-20)24(26(37)38)12-22-14-28-18-32-22/h1-8,13-14,17-18,23-24H,9-12,15-16H2,(H,27,31)(H,28,32)(H,35,36)(H,37,38)/t23-,24-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.37 | QSARToolbox | -1 » -2 |