C20H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0P4R
FormulaC20H21NO4
IUPAC InChI Key
SNZGNNLMAUYAPS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H21NO4/c1-13(2)17-9-14(3-6-19(17)22)11-21-8-7-15-10-16(4-5-18(15)21)25-12-20(23)24/h3-10,13,22H,11-12H2,1-2H3,(H,23,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)COc1ccc2c(c1)ccn2Cc1ccc(c(c1)C(C)C)O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960734
ChEMBL ID 3397333
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1:22:24 (hh:mm:ss)

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