C19H15Cl2N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5FIO
FormulaC19H15Cl2N3O3
IUPAC InChI Key
RZRPAYMPQRKYAV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H15Cl2N3O3/c1-10-16(18(24-27-10)17-14(20)7-4-8-15(17)21)19(26)23-13-6-3-5-12(9-13)22-11(2)25/h3-9H,1-2H3,(H,22,25)(H,23,26)
IUPAC Name
N-(3-acetamidophenyl)-3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
Common Name
Canonical SMILES (Daylight)
CC(=O)Nc1cccc(c1)NC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1572505
ChEMBL ID 1308152
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 Time2:24:00 (hh:mm:ss)

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