compound 17 [PMID: 3701793]   Click here for help

GtoPdb Ligand ID: 2974

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 2
Topological polar surface area 46.53
Molecular weight 380.04
XLogP 4.62
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES OC1CC(OC(=O)C1)CC1c2cc(F)ccc2c2c1c(Cl)cc(c2)Cl
Isomeric SMILES O[C@@H]1CC(OC(=O)C1)CC1c2cc(F)ccc2c2c1c(Cl)cc(c2)Cl
InChI InChI=1S/C19H15Cl2FO3/c20-9-3-15-13-2-1-10(22)5-14(13)16(19(15)17(21)4-9)8-12-6-11(23)7-18(24)25-12/h1-5,11-12,16,23H,6-8H2/t11-,12?,16?/m1/s1
InChI Key GRRYPQNGDOCSIL-OPGSHWCFSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(4R)-6-[(1,3-dichloro-7-fluoro-9H-fluoren-9-yl)methyl]-4-hydroxyoxan-2-one
Database Links Click here for help
ChEMBL Ligand CHEMBL424546
GtoPdb PubChem SID 135649805
PubChem CID 44381199
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