N-[3-Methyl-4-(methylsulfonyl)phenyl]acetamide | C10H13NO3S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y55B
FormulaC10H13NO3S
IUPAC InChI Key
SJYDMRYFPWUZSY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13NO3S/c1-7-6-9(11-8(2)12)4-5-10(7)15(3,13)14/h4-6H,1-3H3,(H,11,12)
IUPAC Name
N-(3-methyl-4-methylsulfonylphenyl)acetamide
Common NameN-[3-Methyl-4-(methylsulfonyl)phenyl]acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1ccc(c(c1)C)S(=O)(=O)C
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID131491
ChemSpider ID525088
ChEMBL ID 1353736
Visibility Public
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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 Time9:35:41 (hh:mm:ss)

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