N-(4-Chlorobenzyl)-N-(2-pyrazinyl)acetamide | C13H12ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RPJP
FormulaC13H12ClN3O
IUPAC InChI Key
UCXWXLSHCSTIFY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12ClN3O/c1-10(18)17(13-8-15-6-7-16-13)9-11-2-4-12(14)5-3-11/h2-8H,9H2,1H3
IUPAC Name
N-[(4-chlorophenyl)methyl]-N-pyrazin-2-ylacetamide
Common NameN-(4-Chlorobenzyl)-N-(2-pyrazinyl)acetamide
Canonical SMILES (Daylight)
CC(=O)N([C]1=[N]=CC=[N]=[CH]=1)Cc1ccc(cc1)Cl
Number of atoms30
Net Charge0
Forcefieldmultiple
Molecule ID167278
ChemSpider ID2764749
ChEMBL ID 1564624
Visibility Public
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1H NMR Spectrum

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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 Time3:07:46 (hh:mm:ss)

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