C20H14FN2O5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)37ZQ
FormulaC20H14FN2O5S
IUPAC InChI Key
KTGGLLIBJAEZJG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15FN2O5S/c21-15-6-3-8-17(12-15)23-29(27,28)18-9-2-4-13(11-18)19(24)22-16-7-1-5-14(10-16)20(25)26/h1-12,23H,(H,22,24)(H,25,26)
IUPAC Name
3-[[3-[(3-fluorophenyl)sulfamoyl]benzoyl]amino]benzoic acid
Common Name
Canonical SMILES (Daylight)
Fc1cccc(c1)NS(=O)(=O)c1cccc(c1)C(=O)Nc1cccc(c1)C(=O)O
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1805090
ChEMBL ID 1592442
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 Time3:58:34 (hh:mm:ss)

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