C21H22FNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M243
FormulaC21H22FNO2
IUPAC InChI Key
ASWNELXNNNZNCU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H22FNO2/c1-3-4-11-23-14-18(17-9-6-10-20(25-2)21(17)23)19(24)13-15-7-5-8-16(22)12-15/h5-10,12,14H,3-4,11,13H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCn1cc(c2c1c(OC)ccc2)C(=O)Cc1cccc(c1)F
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022382
ChEMBL ID 2380411
Visibility Public
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Format

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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:25:52 (hh:mm:ss)

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