Molecule ID: mol29081

SMILES: O=P(O)(CN(CCN(CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)CP(=O)(O)c1ccccc1)c1ccccc1

InChI: InChI=1S/C30H36N2O8P4/c33-41(34,27-13-5-1-6-14-27)23-31(24-42(35,36)28-15-7-2-8-16-28)21-22-32(25-43(37,38)29-17-9-3-10-18-29)26-44(39,40)30-19-11-4-12-20-30/h1-20H,21-26H2,(H,33,34)(H,35,36)(H,37,38)(H,39,40)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.00 AttenGpKa training set 2 » 1
2.50 AttenGpKa training set -1 » -2
3.97 AttenGpKa training set -2 » -3
8.24 AttenGpKa training set -3 » -4
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization