compound 20 [PMID: 16439120]   Click here for help

GtoPdb Ligand ID: 6371

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 3
Topological polar surface area 45.91
Molecular weight 258.06
XLogP 3.99
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(C)cc(n1)OCc1cccc(c1)Cl
Isomeric SMILES N#Cc1cc(C)cc(n1)OCc1cccc(c1)Cl
InChI InChI=1S/C14H11ClN2O/c1-10-5-13(8-16)17-14(6-10)18-9-11-3-2-4-12(15)7-11/h2-7H,9H2,1H3
InChI Key IUJVMCIYVKHYBF-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
6-[(3-chlorophenyl)methoxy]-4-methylpyridine-2-carbonitrile
Database Links Click here for help
GtoPdb PubChem SID 178102989
PubChem CID 73755216
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