N-Phenyl-2-quinoxalinecarboxamide | C15H11N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5E9H
FormulaC15H11N3O
IUPAC InChI Key
FJPRNHHLSWRUQD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H11N3O/c19-15(17-11-6-2-1-3-7-11)14-10-16-12-8-4-5-9-13(12)18-14/h1-10H,(H,17,19)
IUPAC Name
N-phenylquinoxaline-2-carboxamide
Common NameN-Phenyl-2-quinoxalinecarboxamide
Canonical SMILES (Daylight)
O=C([C]1=[CH]=[N]=c2c(=[N]=1)cccc2)Nc1ccccc1
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID163593
ChemSpider ID718304
ChEMBL ID 1269779
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time13:25:45 (hh:mm:ss)

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