Methyl4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoate | C17H13NO4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UC6F
FormulaC17H13NO4
IUPAC InChI Key
RVVRWHZJBHWUCT-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H13NO4/c1-22-17(21)12-8-6-11(7-9-12)10-18-15(19)13-4-2-3-5-14(13)16(18)20/h2-9H,10H2,1H3
IUPAC Name
methyl 4-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
Common NameMethyl4-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzoate
Canonical SMILES (Daylight)
COC(=O)c1ccc(cc1)CN1C(=O)c2ccccc2C1=O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323795
ChemSpider ID688899
ChEMBL ID 1418778
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 20:59:22 (hh:mm:ss)

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