Molecule ID: mol3898

SMILES: C1CNCCNC1

InChI: InChI=1S/C5H12N2/c1-2-6-4-5-7-3-1/h6-7H,1-5H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.28 IUPAC digitized pKa 2 » 1
6.67 IUPAC digitized pKa 2 » 1
6.70 IUPAC digitized pKa 2 » 1
6.89 IUPAC digitized pKa 2 » 1
9.86 IUPAC digitized pKa 1 » 0
10.09 IUPAC digitized pKa 1 » 0
10.41 IUPAC digitized pKa 1 » 0
10.41 AttenGpKa training set 1 » 0
10.65 IUPAC digitized pKa 1 » 0
10.65 OCHEM 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization