N-(3-Chlorophenyl)-2-(2-thienyl)acetamide | C12H10ClNOS | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UZ2S
FormulaC12H10ClNOS
IUPAC InChI Key
RTZYPCPHOITSSY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10ClNOS/c13-9-3-1-4-10(7-9)14-12(15)8-11-5-2-6-16-11/h1-7H,8H2,(H,14,15)
IUPAC Name
N-(3-chlorophenyl)-2-thiophen-2-ylacetamide
Common NameN-(3-Chlorophenyl)-2-(2-thienyl)acetamide
Canonical SMILES (Daylight)
O=C(Cc1cccs1)Nc1cccc(c1)Cl
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID104993
ChemSpider ID463165
ChEMBL ID 391187
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 Time3:20:03 (hh:mm:ss)

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