compound 24d [PMID: 23357634]   Click here for help

GtoPdb Ligand ID: 6366

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 4
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 50.69
Molecular weight 306.11
XLogP 3.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CC(=O)NC1CCCC2(C1)CN=C(O2)c1cccc(c1)Cl
Isomeric SMILES CC(=O)N[C@H]1CCC[C@@]2(C1)CN=C(O2)c1cccc(c1)Cl
InChI InChI=1S/C16H19ClN2O2/c1-11(20)19-14-6-3-7-16(9-14)10-18-15(21-16)12-4-2-5-13(17)8-12/h2,4-5,8,14H,3,6-7,9-10H2,1H3,(H,19,20)/t14-,16+/m0/s1
InChI Key NFPUARSXIMWASK-GOEBONIOSA-N
Download 2D Structure Click here for help
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel