AGN193836   Click here for help

GtoPdb Ligand ID: 2649

Synonyms: AGN 193836 | AGN-193836
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 3
Rotatable bonds 4
Topological polar surface area 86.63
Molecular weight 481.07
XLogP 6.83
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
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Canonical SMILES O=C(c1cc(F)c(c(c1)F)C(=O)O)Nc1cc2c(c(c1O)Br)C(C)(C)CCC2(C)C
Isomeric SMILES O=C(c1cc(F)c(c(c1)F)C(=O)O)Nc1cc2c(c(c1O)Br)C(C)(C)CCC2(C)C
InChI InChI=1S/C22H22BrF2NO4/c1-21(2)5-6-22(3,4)16-11(21)9-14(18(27)17(16)23)26-19(28)10-7-12(24)15(20(29)30)13(25)8-10/h7-9,27H,5-6H2,1-4H3,(H,26,28)(H,29,30)
InChI Key FADQHUSDAKOWFT-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
4-[(4-bromo-3-hydroxy-5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)carbamoyl]-2,6-difluorobenzoic acid
Synonyms Click here for help
AGN 193836 | AGN-193836
Database Links Click here for help
GtoPdb PubChem SID 135649904
PubChem CID 23001780
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