C20H19NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y0JB
FormulaC20H19NO4
IUPAC InChI Key
NIFANDXEDSJZOR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H19NO4/c1-25-18-10-2-14(3-11-18)19-12-6-16(7-13-20(23)24)21(19)15-4-8-17(22)9-5-15/h2-6,8-12,22H,7,13H2,1H3,(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1ccc(n1c1ccc(cc1)O)CCC(=O)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1801070
ChEMBL ID 1509785
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 Time3:46:09 (hh:mm:ss)

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