2-Acetamido-4-chlorobenzoicacid | C9H7ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LY5X
FormulaC9H7ClNO3
IUPAC InChI Key
SONOHJNKSOBNKY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H8ClNO3/c1-5(12)11-8-4-6(10)2-3-7(8)9(13)14/h2-4H,1H3,(H,11,12)(H,13,14)
IUPAC Name
2-acetamido-4-chlorobenzoic acid
Common Name2-Acetamido-4-chlorobenzoicacid
Canonical SMILES (Daylight)
CC(=O)Nc1cc(Cl)ccc1C(=O)O
Number of atoms21
Net Charge-1
Forcefieldmultiple
Molecule ID81804
ChemSpider ID209624
ChEMBL ID 1713789
Visibility Public
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1H NMR Spectrum

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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 Time1:48:41 (hh:mm:ss)

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