C19H19BrN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MTHC
FormulaC19H19BrN2O2
IUPAC InChI Key
HEXMUFVBNJVKEV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H19BrN2O2/c1-23-18-9-5-2-6-14(18)10-11-21-12-15-13-24-19(22-15)16-7-3-4-8-17(16)20/h2-9,13,21H,10-12H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1CCNC[C]1=COC(=[N]=1)c1ccccc1Br
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1737509
ChEMBL ID 1858630
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 Time3:02:44 (hh:mm:ss)

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