compound 23 [PMID: 17590335]   Click here for help

GtoPdb Ligand ID: 6444

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 0
Rotatable bonds 1
Topological polar surface area 36.68
Molecular weight 262.09
XLogP 4.26
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(F)cc(c1)c1ccc2c(c1)nc(cc2)C
Isomeric SMILES N#Cc1cc(F)cc(c1)c1ccc2c(c1)nc(cc2)C
InChI InChI=1S/C17H11FN2/c1-11-2-3-13-4-5-14(9-17(13)20-11)15-6-12(10-19)7-16(18)8-15/h2-9H,1H3
InChI Key SDOLISUYGVMVBK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-fluoro-5-(2-methylquinolin-7-yl)benzonitrile
Database Links Click here for help
ChEMBL Ligand CHEMBL232188
GtoPdb PubChem SID 178103060
PubChem CID 23661671
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