VER-3323   

GtoPdb Ligand ID: 168

Synonyms: Lopac-V-1889
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 29.26
Molecular weight 254.04
XLogP 2.68
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CC(CN1CCc2c1cc(Br)cc2)N
Isomeric SMILES C[C@@H](CN1CCc2c1cc(Br)cc2)N
InChI InChI=1S/C11H15BrN2/c1-8(13)7-14-5-4-9-2-3-10(12)6-11(9)14/h2-3,6,8H,4-5,7,13H2,1H3/t8-/m0/s1
InChI Key QGRQJMXAQYGAKK-QMMMGPOBSA-N
Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel