C21H16F3NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)02KX
FormulaC21H16F3NO2
IUPAC InChI Key
WKVWTEXFFVVCRM-WBMJQRKESA-N
IUPAC InChI
InChI=1S/C21H16F3NO2/c22-13-3-1-11(2-4-13)12-7-18-21(19(26)8-12)16(10-20(27)25-18)15-6-5-14(23)9-17(15)24/h1-6,9,12,16H,7-8,10H2,(H,25,27)/t12-,16+/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)[C@@H]1CC2=C(C(=O)C1)[C@@H](CC(=O)N2)c1ccc(cc1F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713869
ChEMBL ID 589201
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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 Time3:00:03 (hh:mm:ss)

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