prenalterol   Click here for help

GtoPdb Ligand ID: 537

Synonyms: CGP 7760B
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 6
Topological polar surface area 61.72
Molecular weight 225.14
XLogP 1.36
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES OC(COc1ccc(cc1)O)CNC(C)C
Isomeric SMILES O[C@H](COc1ccc(cc1)O)CNC(C)C
InChI InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1
InChI Key ADUKCCWBEDSMEB-NSHDSACASA-N