VU0463841   Click here for help

GtoPdb Ligand ID: 6393

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 2
Rotatable bonds 4
Topological polar surface area 77.81
Molecular weight 290.04
XLogP 2.46
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES N#Cc1cc(NC(=O)Nc2ccc(cn2)Cl)cc(c1)F
Isomeric SMILES N#Cc1cc(NC(=O)Nc2ccc(cn2)Cl)cc(c1)F
InChI InChI=1S/C13H8ClFN4O/c14-9-1-2-12(17-7-9)19-13(20)18-11-4-8(6-16)3-10(15)5-11/h1-5,7H,(H2,17,18,19,20)
InChI Key KDANLHLWAYNCMV-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
1-(5-chloropyridin-2-yl)-3-(3-cyano-5-fluorophenyl)urea
Database Links Click here for help
GtoPdb PubChem SID 178103009
PubChem CID 73755217
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