N-(2-Oxo-2-phenylethyl)benzamide | C15H13NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8K4O
FormulaC15H13NO2
IUPAC InChI Key
MIJZKZQWQXKSPA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13NO2/c17-14(12-7-3-1-4-8-12)11-16-15(18)13-9-5-2-6-10-13/h1-10H,11H2,(H,16,18)
IUPAC Name
N-(2-oxo-2-phenylethyl)benzamide
Common NameN-(2-Oxo-2-phenylethyl)benzamide
Canonical SMILES (Daylight)
O=C(c1ccccc1)CNC(=O)c1ccccc1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID184490
ChemSpider ID227879
ChEMBL ID 1328617
Visibility Public
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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 Time33 days, 9:55:31 (hh:mm:ss)

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