CY7817W711 | C15H13Cl2NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4CA8
FormulaC15H13Cl2NO4
IUPAC InChI Key
YALZBLAHGKGDMB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13Cl2NO4/c1-22-11-7-9(16)14(13(17)15(11)21)18-10-5-3-2-4-8(10)6-12(19)20/h2-5,7,18,21H,6H2,1H3,(H,19,20)
IUPAC Name
2-[2-[(2,6-dichloro-3-hydroxy-4-methoxyphenyl)amino]phenyl]acetic acid
Common NameCY7817W711
Canonical SMILES (Daylight)
OC(=O)Cc1ccccc1Nc1c(Cl)cc(OC)c(c1Cl)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307259
ChemSpider ID114764
ChEMBL ID 1033
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 19:07:43 (hh:mm:ss)

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