C19H14Br2N4O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U6MP
FormulaC19H14Br2N4O4
IUPAC InChI Key
MLOBIMZQGMCHRP-KSEXSDGBSA-N
IUPAC InChI
InChI=1S/C19H15Br2N4O4/c1-11(12-4-6-13(7-5-12)25(27)28)23-24-17(26)10-29-19-16(21)9-15(20)14-3-2-8-22-18(14)19/h2-9H,10H2,1H3,(H,24,26)(H,27,28)/b23-11-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(N/N=C(\c1ccc(cc1)[N+](=O)[O-])/C)COc1c(Br)cc(c2=CC=[CH]=[N]=c12)Br
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748900
ChEMBL ID 2377672
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time3:09:09 (hh:mm:ss)

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