Bezafibrate | C19H20ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QTTT
FormulaC19H20ClNO4
IUPAC InChI Key
IIBYAHWJQTYFKB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20ClNO4/c1-19(2,18(23)24)25-16-9-3-13(4-10-16)11-12-21-17(22)14-5-7-15(20)8-6-14/h3-10H,11-12H2,1-2H3,(H,21,22)(H,23,24)
IUPAC Name
2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
Common NameBezafibrate
Canonical SMILES (Daylight)
Clc1ccc(cc1)C(=O)NCCc1ccc(cc1)OC(C(=O)O)(C)C
Number of atoms45
Net Charge0
Forcefieldmultiple
Molecule ID353177
ChemSpider ID35728
ChEMBL ID 264374
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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Data

Current Processing StateCompleted
Total Processing Time13:22:58 (hh:mm:ss)

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