C21H17BrN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)34CX
FormulaC21H17BrN3O2
IUPAC InChI Key
YFAPHVXGJAUWKF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17BrN3O2/c1-24-7-6-12-14(9-24)21(27)20-18-17(16(26)10-25(20,2)3)13-5-4-11(22)8-15(13)23-19(12)18/h4-9H,10H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Brc1ccc2=C3C(=O)C[N+](C4=C3[C](=[N]=c2c1)=c1ccn(cc1C4=O)C)(C)C
Number of atoms44
Net Charge1
Forcefieldmultiple
Molecule ID1781083
ChEMBL ID 453325
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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Current Processing StateCompleted
Total Processing Time5:55:59 (hh:mm:ss)

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