C20H16N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WMRL
FormulaC20H16N2O5
IUPAC InChI Key
ZSIOPQIUNGCFLQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16N2O5/c23-17-13-5-1-2-6-14(13)18(24)21(17)9-11-27-12-10-22-19(25)15-7-3-4-8-16(15)20(22)26/h1-8H,9-12H2
IUPAC Name
2-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethyl]isoindole-1,3-dione
Common Name
Canonical SMILES (Daylight)
O=C1N(CCOCCN2C(=O)c3c(C2=O)cccc3)C(=O)c2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719491
ChEMBL ID 1331435
Visibility Public
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Format

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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 Time2:29:26 (hh:mm:ss)

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