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GtoPdb Ligand ID: 6471

Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 79.37
Molecular weight 409.06
XLogP 3.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES Clc1ccc(c(c1)CN1C(=O)c2c(C1=O)c(F)ccc2)NC(=O)c1ccccn1
Isomeric SMILES Clc1ccc(c(c1)CN1C(=O)c2c(C1=O)c(F)ccc2)NC(=O)c1ccccn1
InChI InChI=1S/C21H13ClFN3O3/c22-13-7-8-16(25-19(27)17-6-1-2-9-24-17)12(10-13)11-26-20(28)14-4-3-5-15(23)18(14)21(26)29/h1-10H,11H2,(H,25,27)
InChI Key WBXKMHFMMCOTOK-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[4-chloro-2-[(4-fluoro-1,3-dioxoisoindol-2-yl)methyl]phenyl]pyridine-2-carboxamide
Database Links Click here for help
GtoPdb PubChem SID 178103085
PubChem CID 11373218
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