N-[3-(2-Amino-5-chlorophenyl)-3-oxopropyl]acetamide | C11H13ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L964
FormulaC11H13ClN2O2
IUPAC InChI Key
IPAYVHWGALPZME-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H13ClN2O2/c1-7(15)14-5-4-11(16)9-6-8(12)2-3-10(9)13/h2-3,6H,4-5,13H2,1H3,(H,14,15)
IUPAC Name
N-[3-(2-amino-5-chlorophenyl)-3-oxopropyl]acetamide
Common NameN-[3-(2-Amino-5-chlorophenyl)-3-oxopropyl]acetamide
Canonical SMILES (Daylight)
CC(=O)NCCC(=O)c1cc(Cl)ccc1N
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID143229
ChemSpider ID9790398
ChEMBL ID 198595
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 Time5 days, 1:38:18 (hh:mm:ss)

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