C21H15FN3OS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NSKR
FormulaC21H15FN3OS
IUPAC InChI Key
CSUAUFJIYWDHQD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17FN3OS/c1-14-6-2-3-8-16(14)20(26)25(13-15-7-5-11-23-12-15)21-24-19-17(22)9-4-10-18(19)27-21/h2-12,18H,13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccccc1C(=O)N(C1=[N]=C2[C@H](S1)C=CC=C2F)Cc1cccnc1
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1713907
ChEMBL ID 591647
Visibility Public
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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 Time5:06:03 (hh:mm:ss)

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