(4-Chloro-3,5-dimethylphenoxy)aceticacid | C10H11ClO3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)RM81
FormulaC10H11ClO3
IUPAC InChI Key
IJOSXVVFEKXIGN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11ClO3/c1-6-3-8(14-5-9(12)13)4-7(2)10(6)11/h3-4H,5H2,1-2H3,(H,12,13)
IUPAC Name
2-(4-chloro-3,5-dimethylphenoxy)acetic acid
Common Name(4-Chloro-3,5-dimethylphenoxy)aceticacid
Canonical SMILES (Daylight)
OC(=O)COc1cc(C)c(c(c1)C)Cl
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73783
ChemSpider ID80841
ChEMBL ID 178169
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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
Non-Bonded Interactions Bonds Rule Based:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time8:34:53 (hh:mm:ss)

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