C19H16Cl2N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)135S
FormulaC19H16Cl2N2O4
IUPAC InChI Key
MAXKHVJHGOPIOQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H16Cl2N2O4/c1-10-16(18(23-27-10)17-12(20)5-4-6-13(17)21)19(24)22-14-8-7-11(25-2)9-15(14)26-3/h4-9H,1-3H3,(H,22,24)
IUPAC Name
3-(2,6-dichlorophenyl)-N-(2,4-dimethoxyphenyl)-5-methyl-1,2-oxazole-4-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)ccc1NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713886
ChEMBL ID 600662
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:24:05 (hh:mm:ss)

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