compound 18 [PMID: 21927650]   Click here for help

GtoPdb Ligand ID: 6442

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 1
Rotatable bonds 1
Topological polar surface area 61.12
Molecular weight 270.06
XLogP 4.06
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(F)cc(c1)c1ccc2c(c1)NC(S2)C
Isomeric SMILES N#Cc1cc(F)cc(c1)c1ccc2c(c1)NC(S2)C
InChI InChI=1S/C15H11FN2S/c1-9-18-14-7-11(2-3-15(14)19-9)12-4-10(8-17)5-13(16)6-12/h2-7,9,18H,1H3
InChI Key DUFLWBPOXGXKEK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
3-fluoro-5-(2-methyl-2,3-dihydro-1,3-benzothiazol-5-yl)benzonitrile
Database Links Click here for help
GtoPdb PubChem SID 178103058
PubChem CID 73755222
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