Molecule ID: mol24424
SMILES: CN(C)CCNc1ccc2c3c(cccc13)C(=O)N(CCCNCCCN1C(=O)c3cccc4c(NCCN(C)C)ccc(c34)C1=O)C2=O
InChI: InChI=1S/C38H45N7O4/c1-42(2)23-19-40-31-15-13-29-33-25(31)9-5-11-27(33)35(46)44(37(29)48)21-7-17-39-18-8-22-45-36(47)28-12-6-10-26-32(41-20-24-43(3)4)16-14-30(34(26)28)38(45)49/h5-6,9-16,39-41H,7-8,17-24H2,1-4H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.85 | AttenGpKa training set | 3 » 2 |