C19H16BrN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)30CY
FormulaC19H16BrN3O4
IUPAC InChI Key
FZKNYRXOLCFYLB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16BrN3O4/c20-12-7-11(13-9-17(24)21-14(13)8-12)10-23-16-4-2-1-3-15(16)22(19(23)27)6-5-18(25)26/h1-4,7-8H,5-6,9-10H2,(H,21,24)(H,25,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)CCn1c(=O)n(c2c1cccc2)Cc1cc(Br)cc2c1CC(=O)N2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748938
ChEMBL ID 2381485
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:16:44 (hh:mm:ss)

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