C20H20NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)31W1
FormulaC20H20NO2
IUPAC InChI Key
VZNKXWKORRSQLM-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20NO2/c1-14-7-8-17-16-9-10-21(12-15-5-3-2-4-6-15)13-18(16)20(22)23-19(17)11-14/h2-8,11,21H,9-10,12-13H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1ccc2c(c1)oc(=O)c1c2CC[NH](C1)Cc1ccccc1
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1402138
ChEMBL ID 92489
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time1:30:43 (hh:mm:ss)

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