N-(6-Methyl-1,3-benzodioxol-5-yl)acetamide | C10H11NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5O7A
FormulaC10H11NO3
IUPAC InChI Key
AQEGZDFRJZQYSE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11NO3/c1-6-3-9-10(14-5-13-9)4-8(6)11-7(2)12/h3-4H,5H2,1-2H3,(H,11,12)
IUPAC Name
Common NameN-(6-Methyl-1,3-benzodioxol-5-yl)acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1cc2OCOc2cc1C
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID96386
ChemSpider ID30531590
ChEMBL ID 3466274
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time11:07:02 (hh:mm:ss)

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