C20H14F3N3OS2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0AXT
FormulaC20H14F3N3OS2
IUPAC InChI Key
IJYZVQZCVVXLHV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H14F3N3OS2/c1-27-17-6-5-12(10-24-17)18-19-15(7-8-28-19)25-16(26-18)11-29-14-4-2-3-13(9-14)20(21,22)23/h2-10H,11H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CO[C]1=CC=C(C=[N]=1)C1=[N]=[C](=[N]=[C]2=C1SC=C2)CSc1cccc(c1)C(F)(F)F
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755029
ChEMBL ID 3354768
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 Time3:03:45 (hh:mm:ss)

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