C21H14Br2N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)APGW
FormulaC21H14Br2N3O3
IUPAC InChI Key
NDKUZCNDYMAKSS-BRJLIKDPSA-N
IUPAC InChI
InChI=1S/C21H15Br2N3O3/c1-13-3-2-4-15(9-13)21(28)29-19-16(10-17(22)11-18(19)23)12-25-26-20(27)14-5-7-24-8-6-14/h2-12H,1H3,(H,26,27)/b25-12+
IUPAC Name
[2,4-dibromo-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate [2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
Common Name
Canonical SMILES (Daylight)
Brc1cc(/C=N/NC(=O)c2ccncc2)c(c(c1)Br)OC(=O)c1cccc(c1)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1823618
ChEMBL ID 3190114
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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Current Processing StateCompleted
Total Processing Time4:28:28 (hh:mm:ss)

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