N-(4-Bromophenyl)-2-[3-(2-furyl)-6-oxo-1(6H)-pyridazinyl]acetamide | C16H12BrN3O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Q9PU
FormulaC16H12BrN3O3
IUPAC InChI Key
XKMYIJQYWDMUCN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H12BrN3O3/c17-11-3-5-12(6-4-11)18-15(21)10-20-16(22)8-7-13(19-20)14-2-1-9-23-14/h1-9H,10H2,(H,18,21)
IUPAC Name
N-(4-bromophenyl)-2-(3-furan-2-yl-6-oxopyridazin-1-yl)acetamide
Common NameN-(4-Bromophenyl)-2-[3-(2-furyl)-6-oxo-1(6H)-pyridazinyl]acetamide
Canonical SMILES (Daylight)
Brc1ccc(cc1)NC(=O)Cn1c(=O)ccc(n1)c1ccco1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID326299
ChemSpider ID5973691
ChEMBL ID 1492714
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time2 days, 8:08:10 (hh:mm:ss)

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