5-Bromo-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-furamide | C15H16BrNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W153
FormulaC15H16BrNO2
IUPAC InChI Key
WQWSRQOIGLOXTM-NSHDSACASA-N
IUPAC InChI
InChI=1S/C15H16BrNO2/c1-9-4-5-10(2)12(8-9)11(3)17-15(18)13-6-7-14(16)19-13/h4-8,11H,1-3H3,(H,17,18)/t11-/m0/s1
IUPAC Name
5-bromo-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]furan-2-carboxamide
Common Name5-Bromo-N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-2-furamide
Canonical SMILES (Daylight)
C[C@H](NC(=O)c1ccc(Br)o1)c1cc(ccc1C)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323777
ChemSpider ID1047469
ChEMBL ID 1418334
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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Data

Current Processing StateCompleted
Total Processing Time1 day, 9:40:11 (hh:mm:ss)

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