1-(6-Nitro-1-benzofuran-7-yl)piperazine | C12H13N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)35SY
FormulaC12H13N3O3
IUPAC InChI Key
GFEADFVUEHCRRJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H13N3O3/c16-15(17)10-2-1-9-3-8-18-12(9)11(10)14-6-4-13-5-7-14/h1-3,8,13H,4-7H2
IUPAC Name
1-(6-nitro-1-benzofuran-7-yl)piperazine
Common Name1-(6-Nitro-1-benzofuran-7-yl)piperazine
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccc2c(c1N1CCNCC1)occ2
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID176939
ChemSpider ID8620054
ChEMBL ID 62195
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 days, 2:45:09 (hh:mm:ss)

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