Molecule ID: mol20014
SMILES: CC(=O)O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1OC(C)=O)Oc1ccc(Cl)cc1
InChI: InChI=1S/C30H34ClN4O14P/c1-15-11-34(29(40)32-27(15)38)25-9-21(45-17(3)36)23(47-25)13-43-50(42,49-20-7-5-19(31)6-8-20)44-14-24-22(46-18(4)37)10-26(48-24)35-12-16(2)28(39)33-30(35)41/h5-8,11-12,21-26H,9-10,13-14H2,1-4H3,(H,32,38,40)(H,33,39,41)/t21-,22-,23+,24+,25+,26+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.38 | Baltruschat ChEMBL | 0 » -1 |