Molecule ID: mol20010
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([N+](=O)[O-])cc1
InChI: InChI=1S/C30H34N5O16P/c1-15-11-33(29(40)31-27(15)38)25-9-21(47-17(3)36)23(49-25)13-45-52(44,51-20-7-5-19(6-8-20)35(42)43)46-14-24-22(48-18(4)37)10-26(50-24)34-12-16(2)28(39)32-30(34)41/h5-8,11-12,21-26H,9-10,13-14H2,1-4H3,(H,31,38,40)(H,32,39,41)/t21-,22-,23+,24+,25+,26+/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 7.16 | Baltruschat ChEMBL | 0 » -1 |