denopamine   

GtoPdb Ligand ID: 534

Synonyms: TA 064 | TA-064
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 3
Rotatable bonds 8
Topological polar surface area 70.95
Molecular weight 317.16
XLogP 1.95
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES COc1cc(CCNCC(c2ccc(cc2)O)O)ccc1OC
Isomeric SMILES COc1cc(CCNC[C@@H](c2ccc(cc2)O)O)ccc1OC
InChI InChI=1S/C18H23NO4/c1-22-17-8-3-13(11-18(17)23-2)9-10-19-12-16(21)14-4-6-15(20)7-5-14/h3-8,11,16,19-21H,9-10,12H2,1-2H3/t16-/m0/s1
InChI Key VHSBBVZJABQOSG-INIZCTEOSA-N