C19H20N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U4YQ
FormulaC19H20N2O3
IUPAC InChI Key
UOECOFIKWHOEQC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N2O3/c22-17(21-16-9-2-1-8-15(16)19(23)24)11-10-14-6-3-5-13-7-4-12-20-18(13)14/h3-7,12H,1-2,8-11H2,(H,21,22)(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(NC1=C(CCCC1)C(=O)O)CCc1cccc2=CC=[CH]=[N]=c12
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825912
ChEMBL ID 3297801
Visibility Public
Molecule Tags

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:34:23 (hh:mm:ss)

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