HC067047   Click here for help

GtoPdb Ligand ID: 4213

Synonyms: HC 067047
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 9
Topological polar surface area 46.5
Molecular weight 471.21
XLogP 4.94
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cc(n(c1C)CCCN1CCOCC1)c1ccccc1)Nc1cccc(c1)C(F)(F)F
Isomeric SMILES O=C(c1cc(n(c1C)CCCN1CCOCC1)c1ccccc1)Nc1cccc(c1)C(F)(F)F
InChI InChI=1S/C26H28F3N3O2/c1-19-23(25(33)30-22-10-5-9-21(17-22)26(27,28)29)18-24(20-7-3-2-4-8-20)32(19)12-6-11-31-13-15-34-16-14-31/h2-5,7-10,17-18H,6,11-16H2,1H3,(H,30,33)
InChI Key NCZYSQOTAYFTNM-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel