Molecule ID: mol20393
SMILES: N=C(N)NCCCNC(=O)[C@@H]1CCCCN1C(=O)[C@@H](CC1CCCCC1)NCC(=O)O
InChI: InChI=1S/C21H38N6O4/c22-21(23)25-11-6-10-24-19(30)17-9-4-5-12-27(17)20(31)16(26-14-18(28)29)13-15-7-2-1-3-8-15/h15-17,26H,1-14H2,(H,24,30)(H,28,29)(H4,22,23,25)/t16-,17+/m1/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.30 | OCHEM | 4 » 3 |
| 1.60 | Baltruschat ChEMBL | 4 » 3 |
| 7.60 | OCHEM | 1 » 0 |