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GtoPdb Ligand ID: 7668

PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 41.99
Molecular weight 250.03
XLogP 2.61
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Fc1ccc(cc1)C(=O)Nc1ccc(nc1)Cl
Isomeric SMILES Fc1ccc(cc1)C(=O)Nc1ccc(nc1)Cl
InChI InChI=1S/C12H8ClFN2O/c13-11-6-5-10(7-15-11)16-12(17)8-1-3-9(14)4-2-8/h1-7H,(H,16,17)
InChI Key URPKVELJRWKNQS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-(6-chloropyridin-3-yl)-4-fluorobenzamide
Database Links Click here for help
CAS Registry No. 325457-98-5 (source: Scifinder)
ChEMBL Ligand CHEMBL1454208
GtoPdb PubChem SID 223366003
PubChem CID 3780776
RCSB PDB Ligand GB9
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