Molecule ID: mol17099

SMILES: O=C(C[C@@H](CCCC1CCCCC1)c1nc(-c2cc(C(=O)O)ccn2)no1)NO

InChI: InChI=1S/C20H26N4O5/c25-17(23-28)12-14(8-4-7-13-5-2-1-3-6-13)19-22-18(24-29-19)16-11-15(20(26)27)9-10-21-16/h9-11,13-14,28H,1-8,12H2,(H,23,25)(H,26,27)/t14-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization