C20H19NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2C4E
FormulaC20H19NO3
IUPAC InChI Key
YZVSXDVXMZBJNV-YKAAWKEPSA-N
IUPAC InChI
InChI=1S/C20H20NO3/c1-24-20-10-6-5-9-17(20)21-13-16-18(22)11-15(12-19(16)23)14-7-3-2-4-8-14/h2-10,13,15-16,21H,11-12H2,1H3/b21-13+/t15-,16?
IUPAC Name
Common Name
Canonical SMILES (Daylight)
c1ccc(cc1)[C@H]1CC(=O)[C@@H](C(=O)C1)/C=[NH]/c1c(OC)cccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741565
ChEMBL ID 1976466
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:48:03 (hh:mm:ss)

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