Molecule ID: mol21278

SMILES: CN(C)CCO/N=C1/C[C@H]2C(C)(C)O[C@H]3CC(=O)OC[C@]32[C@H]2CC[C@]3(C)C(=CC(=O)O[C@H]3c3ccoc3)[C@]12C

InChI: InChI=1S/C30H40N2O7/c1-27(2)20-13-22(31-37-12-10-32(5)6)29(4)19(30(20)17-36-24(33)15-23(30)39-27)7-9-28(3)21(29)14-25(34)38-26(28)18-8-11-35-16-18/h8,11,14,16,19-20,23,26H,7,9-10,12-13,15,17H2,1-6H3/b31-22-/t19-,20-,23-,26-,28+,29+,30+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.88 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization