Molecule ID: mol5180
SMILES: CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@H]1NCCc2cc(OC)c(OC)cc21
InChI: InChI=1S/C29H40N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h13-16,18,21,24-25,30H,6-12,17H2,1-5H3/t18-,21-,24+,25-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.87 | AttenGpKa training set | 2 » 1 |
| 7.56 | IUPAC digitized pKa | 2 » 1 |
| 8.22 | IUPAC digitized pKa | 1 » 0 |
| 8.43 | IUPAC digitized pKa | 1 » 0 |
| 8.52 | AttenGpKa training set | 2 » 1 |