N-(3-Benzoylphenyl)cyclopropanecarboxamide | C17H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GHLP
FormulaC17H15NO2
IUPAC InChI Key
DQHOVKAXHYLPLV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15NO2/c19-16(12-5-2-1-3-6-12)14-7-4-8-15(11-14)18-17(20)13-9-10-13/h1-8,11,13H,9-10H2,(H,18,20)
IUPAC Name
N-[3-(benzoyl)phenyl]cyclopropanecarboxamide
Common NameN-(3-Benzoylphenyl)cyclopropanecarboxamide
Canonical SMILES (Daylight)
O=C(c1ccccc1)c1cccc(NC(=O)C2CC2)c1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID328762
ChemSpider ID1116554
ChEMBL ID 1569912
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 Time18 days, 2:41:42 (hh:mm:ss)

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