C19H20F2NS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D77Z
FormulaC19H20F2NS
IUPAC InChI Key
HXZXBYOTBJEABU-XRVIQIRUSA-N
IUPAC InChI
InChI=1S/C19H20F2NS/c1-22(2)9-3-4-16-17-10-14(20)6-5-13(17)12-23-19-8-7-15(21)11-18(16)19/h4-8,10-11,22H,3,9,12H2,1-2H3/b16-4-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[NH](CC/C=C\1/c2cc(F)ccc2CSc2c1cc(F)cc2)C
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1575479
ChEMBL ID 1375085
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1:50:07 (hh:mm:ss)

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