Molecule ID: mol17033

SMILES: Cn1c(CO)cc(=O)c(O)c1CN1CCCCC1

InChI: InChI=1S/C13H20N2O3/c1-14-10(9-16)7-12(17)13(18)11(14)8-15-5-3-2-4-6-15/h7,16,18H,2-6,8-9H2,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.14 Baltruschat ChEMBL 2 » 1
2.41 Baltruschat ChEMBL 2 » 1
6.67 Baltruschat ChEMBL 1 » 0
6.74 Baltruschat ChEMBL 1 » 0
10.38 Baltruschat ChEMBL 0 » -1
10.51 Baltruschat ChEMBL 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization