TUG-891   Click here for help

GtoPdb Ligand ID: 6490

Synonyms: TUG 891 | TUG891
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 7
Topological polar surface area 46.53
Molecular weight 364.15
XLogP 5.78
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)CCc1ccc(cc1)OCc1cc(F)ccc1c1ccc(cc1)C
Isomeric SMILES OC(=O)CCc1ccc(cc1)OCc1cc(F)ccc1c1ccc(cc1)C
InChI InChI=1S/C23H21FO3/c1-16-2-7-18(8-3-16)22-12-9-20(24)14-19(22)15-27-21-10-4-17(5-11-21)6-13-23(25)26/h2-5,7-12,14H,6,13,15H2,1H3,(H,25,26)
InChI Key LPGBXHWIQNZEJB-UHFFFAOYSA-N
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InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel