C19H16FN3O3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UEOD
FormulaC19H16FN3O3S
IUPAC InChI Key
BWLUFPISAHYABY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16FN3O3S/c20-14-4-1-12(2-5-14)15-10-22-19(23-15)27-8-7-21-18(24)13-3-6-16-17(9-13)26-11-25-16/h1-6,9-10,22H,7-8,11H2,(H,21,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Fc1ccc(cc1)[C]1=CNC(=[N]=1)SCCNC(=O)c1ccc2c(c1)OCO2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734361
ChEMBL ID 1703810
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 Time3:00:05 (hh:mm:ss)

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