C19H14Br2N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)83ZO
FormulaC19H14Br2N3O4
IUPAC InChI Key
NAPWCMSLKMJEPT-NUGSKGIGSA-N
IUPAC InChI
InChI=1S/C19H15Br2N3O4/c1-27-16-7-11(4-5-15(16)25)9-23-24-17(26)10-28-19-14(21)8-13(20)12-3-2-6-22-18(12)19/h2-9,25H,10H2,1H3,(H,24,26)/b23-9+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(/C=N/NC(=O)COc2c(Br)cc(c3c2nccc3)Br)ccc1O
Number of atoms42
Net Charge-1
Forcefieldmultiple
Molecule ID1748899
ChEMBL ID 2377668
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time2:04:24 (hh:mm:ss)

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