N-[2-Fluoro-4-(3-pyridinyl)phenyl]nicotinamide | C17H12FN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)38AB
FormulaC17H12FN3O
IUPAC InChI Key
ABPTZNRFJXZZQY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H14FN3O/c18-15-9-12(13-3-1-7-19-10-13)5-6-16(15)21-17(22)14-4-2-8-20-11-14/h1-11,13-14H,(H,21,22)
IUPAC Name
Common NameN-[2-Fluoro-4-(3-pyridinyl)phenyl]nicotinamide
Canonical SMILES (Daylight)
O=C(C1=CC=[CH]=[N]=C1)Nc1ccc(cc1F)C1=CC=[CH]=[N]=C1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID298860
ChemSpider ID58109703
ChEMBL ID 3317930
Visibility Public
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1H NMR Spectrum

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 22:17:01 (hh:mm:ss)

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