Molecule ID: mol30137

SMILES: CC(=O)NC(CCCC/N=C/C=C/Nc1nc2c(ncn2[C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)n1C)C(=O)O

InChI: InChI=1S/C22H31N7O7/c1-13(31)26-14(21(34)35)6-3-4-7-23-8-5-9-24-22-27-19-18(20(33)28(22)2)25-12-29(19)17-10-15(32)16(11-30)36-17/h5,8-9,12,14-17,30,32H,3-4,6-7,10-11H2,1-2H3,(H,24,27)(H,26,31)(H,34,35)/b9-5+,23-8+/t14?,15-,16+,17+/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.30 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization