C21H17NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KH7J
FormulaC21H17NO4
IUPAC InChI Key
KMSVCYIJSZKARY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H17NO4/c1-14-6-10-16(11-7-14)25-20(23)18-4-3-5-19(22-18)21(24)26-17-12-8-15(2)9-13-17/h3-13H,1-2H3
IUPAC Name
bis(4-methylphenyl) pyridine-2,6-dicarboxylate
Common Name
Canonical SMILES (Daylight)
Cc1ccc(cc1)OC(=O)C1=[N]=[C](=CC=C1)C(=O)Oc1ccc(cc1)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719518
ChEMBL ID 1331853
Visibility Public
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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 Time3:14:05 (hh:mm:ss)

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