C16H15FN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WQJ2
FormulaC16H15FN2O2
IUPAC InChI Key
KVCZHYWCDINILX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H15FN2O2/c1-18-16(21)12-5-3-7-14(10-12)19-15(20)9-11-4-2-6-13(17)8-11/h2-8,10H,9H2,1H3,(H,18,21)(H,19,20)
IUPAC Name
3-[[2-(3-fluorophenyl)acetyl]amino]-N-methylbenzamide
Common Name
Canonical SMILES (Daylight)
CNC(=O)c1cccc(c1)NC(=O)Cc1cccc(c1)F
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355798
ChEMBL ID 138519
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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Current Processing StateCompleted
Total Processing Time1 day, 13:12:11 (hh:mm:ss)

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