C20H17Br2N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)162E
FormulaC20H17Br2N3O2
IUPAC InChI Key
OKCDKESLNZVCFU-BHGWPJFGSA-N
IUPAC InChI
InChI=1S/C20H17Br2N3O2/c1-13-9-17(21)19(18(22)10-13)27-12-14-4-6-15(7-5-14)20(26)25-24-11-16-3-2-8-23-16/h2-11,23H,12H2,1H3,(H,25,26)/b24-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cc(Br)c(c(c1)Br)OCc1ccc(cc1)C(=O)N/N=C/c1[nH]ccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823672
ChEMBL ID 3191107
Visibility Public
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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 Time3:22:25 (hh:mm:ss)

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