Molecule ID: mol29011

SMILES: CCCCNC(c1ccccn1)P(=O)(O)O

InChI: InChI=1S/C10H17N2O3P/c1-2-3-7-12-10(16(13,14)15)9-6-4-5-8-11-9/h4-6,8,10,12H,2-3,7H2,1H3,(H2,13,14,15)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.69 AttenGpKa training set 1 » 0
5.17 AttenGpKa training set 0 » -1
9.99 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization