compound 14 [PMID: 21155570]   Click here for help

GtoPdb Ligand ID: 6323

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 96.77
Molecular weight 479.1
XLogP 6.88
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES OC(=O)c1cc(ccc1Cl)c1cccc(c1)COc1ccc2c(c1)sn(c2=O)C1CCCC1
Isomeric SMILES OC(=O)c1cc(ccc1Cl)c1cccc(c1)COc1ccc2c(c1)sn(c2=O)C1CCCC1
InChI InChI=1S/C26H22ClNO4S/c27-23-11-8-18(13-22(23)26(30)31)17-5-3-4-16(12-17)15-32-20-9-10-21-24(14-20)33-28(25(21)29)19-6-1-2-7-19/h3-5,8-14,19H,1-2,6-7,15H2,(H,30,31)
InChI Key ZQBPXBADOJMCRU-UHFFFAOYSA-N
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InChI standard key Download

Molecular structure representations generated using Open Babel