N-(4-Chloro-3-methoxy-1-oxo-1H-isochromen-7-yl)benzamide | C17H12ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3177
FormulaC17H12ClNO4
IUPAC InChI Key
ONDZGBZYBKUQGV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H12ClNO4/c1-22-17-14(18)12-8-7-11(9-13(12)16(21)23-17)19-15(20)10-5-3-2-4-6-10/h2-9H,1H3,(H,19,20)
IUPAC Name
Common NameN-(4-Chloro-3-methoxy-1-oxo-1H-isochromen-7-yl)benzamide
Canonical SMILES (Daylight)
COc1c(Cl)c2c(c(=O)o1)cc(cc2)NC(=O)c1ccccc1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID315874
ChemSpider ID24719850
ChEMBL ID 522042
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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Current Processing StateCompleted
Total Processing Time13:39:53 (hh:mm:ss)

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