C20H21BrN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3NLC
FormulaC20H21BrN2O3
IUPAC InChI Key
SNCMVGNRDKPBOW-PXNSSMCTSA-N
IUPAC InChI
InChI=1S/C20H21BrN2O3/c1-20(26,14-6-3-2-4-7-14)19(25)23-13-5-8-17(23)18(24)22-16-11-9-15(21)10-12-16/h2-4,6-7,9-12,17,26H,5,8,13H2,1H3,(H,22,24)/t17-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C([C@@H]1CCCN1C(=O)[C@](c1ccccc1)(O)C)Nc1ccc(cc1)Br
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2022723
ChEMBL ID 2402338
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:09:17 (hh:mm:ss)

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