C21H14BrN3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)A11X
FormulaC21H14BrN3O4
IUPAC InChI Key
BSODFXGYFQHXOP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H15BrN3O4/c22-16-11-13(9-10-19(16)25(28)29)23-20(26)12-24-17-7-3-1-5-14(17)21(27)15-6-2-4-8-18(15)24/h1-11H,12H2,(H,23,26)(H,28,29)
IUPAC Name
N-(3-bromo-4-nitrophenyl)-2-(9-oxoacridin-10-yl)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(Cn1c2ccccc2c(=O)c2c1cccc2)Nc1ccc(c(c1)Br)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713719
ChEMBL ID 596651
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 Time6:57:48 (hh:mm:ss)

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