Molecule ID: mol16170

SMILES: C[C@](Cc1c[nH]c2ccccc12)(NC(=O)OC1C2CC3CC(C2)CC1C3)C(=O)NC[C@H](NC(=O)CCP(=O)(O)O)c1ccccc1

InChI: InChI=1S/C34H43N4O7P/c1-34(18-26-19-35-28-10-6-5-9-27(26)28,38-33(41)45-31-24-14-21-13-22(16-24)17-25(31)15-21)32(40)36-20-29(23-7-3-2-4-8-23)37-30(39)11-12-46(42,43)44/h2-10,19,21-22,24-25,29,31,35H,11-18,20H2,1H3,(H,36,40)(H,37,39)(H,38,41)(H2,42,43,44)/t21?,22?,24?,25?,29-,31?,34+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.40 Baltruschat ChEMBL 1 » 0
7.80 Baltruschat ChEMBL -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization