C19H11F4N5O3S2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1I5V
FormulaC19H11F4N5O3S2
IUPAC InChI Key
OCHZMLABBMZODK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H11F4N5O3S2/c20-15-8-13(33(29,30)28-18-24-10-27-32-18)2-4-17(15)31-16-3-1-12(19(21,22)23)7-14(16)11-5-6-25-26-9-11/h1-10,28H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1cc(ccc1Oc1ccc(cc1c1ccnnc1)C(F)(F)F)S(=O)(=O)NC1=[N]=[CH]=NS1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1820142
ChEMBL ID 2323644
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time8:32:05 (hh:mm:ss)

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