C20H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M8ED
FormulaC20H18N2O4
IUPAC InChI Key
BDABYNHWVILLQW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N2O4/c1-3-26-20(25)17(23)12-18-21-15-10-6-5-9-14(15)19(24)22(18)16-11-7-4-8-13(16)2/h4-11H,3,12H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)C(=O)CC1=[N]=[C]2=CC=CC=C2C(=O)N1c1ccccc1C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769066
ChEMBL ID 295561
Visibility Public
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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:56:23 (hh:mm:ss)

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