2-[(2-Fluorophenyl)amino]-2-oxoethyl1,3-benzodioxole-5-carboxylate | C16H12FNO5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NM1J
FormulaC16H12FNO5
IUPAC InChI Key
RLQKIVYZMINXFQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12FNO5/c17-11-3-1-2-4-12(11)18-15(19)8-21-16(20)10-5-6-13-14(7-10)23-9-22-13/h1-7H,8-9H2,(H,18,19)
IUPAC Name
[2-[(2-fluorophenyl)amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
Common Name2-[(2-Fluorophenyl)amino]-2-oxoethyl1,3-benzodioxole-5-carboxylate
Canonical SMILES (Daylight)
Fc1ccccc1NC(=O)COC(=O)c1cc2c(cc1)OCO2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323396
ChemSpider ID1902581
ChEMBL ID 1408313
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time13:25:32 (hh:mm:ss)

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