Molecule ID: SM01

SMILES: O=C1NCCCc2c1oc1ccc(O)cc21

InChI: InChI=1S/C12H11NO3/c14-7-3-4-10-9(6-7)8-2-1-5-13-12(15)11(8)16-10/h3-4,6,14H,1-2,5H2,(H,13,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.53 SAMPL6 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization