C21H16N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U07V
FormulaC21H16N3O3
IUPAC InChI Key
XDLJZPARHSTEPU-OEAKJJBVSA-N
IUPAC InChI
InChI=1S/C21H17N3O3/c1-15-3-2-4-18(13-15)21(26)27-19-7-5-16(6-8-19)14-23-24-20(25)17-9-11-22-12-10-17/h2-14H,1H3,(H,24,25)/b23-14+
IUPAC Name
[4-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate [4-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)C(=O)Oc1ccc(cc1)/C=N/NC(=O)c1ccncc1
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1824625
ChEMBL ID 3213644
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 Time2:10:05 (hh:mm:ss)

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