C20H16BrN3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M4M8
FormulaC20H16BrN3O3
IUPAC InChI Key
DSKAXQJXSXFMKK-IBGZPJMESA-N
IUPAC InChI
InChI=1S/C20H16BrN3O3/c1-26-16-10-9-11(21)17-19(24-13-6-3-2-5-12(13)22-23-24)18-14(25)7-4-8-15(18)27-20(16)17/h2-3,5-6,9-10,19H,4,7-8H2,1H3/t19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(c2c1OC1=C([C@H]2N2N=[N]=[C]3=CC=CC=C23)C(=O)CCC1)Br
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755176
ChEMBL ID 3358745
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:53:26 (hh:mm:ss)

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