2-(4-Chlorophenyl)-N'-[(1E)-1-(3-pyridinyl)ethylidene]acetohydrazide | C15H13ClN3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2VHU
FormulaC15H13ClN3O
IUPAC InChI Key
YYQZSSBVXNGEDX-WOJGMQOQSA-N
IUPAC InChI
InChI=1S/C15H14ClN3O/c1-11(13-3-2-8-17-10-13)18-19-15(20)9-12-4-6-14(16)7-5-12/h2-8,10H,9H2,1H3,(H,19,20)/b18-11+
IUPAC Name
2-(4-chlorophenyl)-N-(1-pyridin-3-ylethylideneamino)acetamide
Common Name2-(4-Chlorophenyl)-N'-[(1E)-1-(3-pyridinyl)ethylidene]acetohydrazide
Canonical SMILES (Daylight)
O=C(Cc1ccc(cc1)Cl)N/N=C(/c1cccnc1)\C
Number of atoms33
Net Charge-1
Forcefieldmultiple
Molecule ID297450
ChemSpider ID4659027
ChEMBL ID 3210418
Visibility Public
Molecule Tags

Format

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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 Time34 days, 22:59:59 (hh:mm:ss)

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