C21H14Cl2N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)V4ZI
FormulaC21H14Cl2N2O4
IUPAC InChI Key
PYORKDUVQGRLLF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H14Cl2N2O4/c22-13-2-7-16(17(23)10-13)21(27)25-15-5-3-14(4-6-15)24-20(26)12-1-8-18-19(9-12)29-11-28-18/h1-10H,11H2,(H,24,26)(H,25,27)
IUPAC Name
N-[4-[(2,4-dichlorobenzoyl)amino]phenyl]-1,3-benzodioxole-5-carboxamide
Common Name
Canonical SMILES (Daylight)
Clc1ccc(c(c1)Cl)C(=O)Nc1ccc(cc1)NC(=O)c1ccc2c(c1)OCO2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727223
ChEMBL ID 1493934
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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Current Processing StateCompleted
Total Processing Time7:56:27 (hh:mm:ss)

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