C19H19N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Q76M
FormulaC19H19N3O3
IUPAC InChI Key
MWCOAJZZIJBQMA-FPQBULDBSA-N
IUPAC InChI
InChI=1S/C19H19N3O3/c23-18(22-21-13-7-10-16-8-3-1-4-9-16)14-20-19(24)15-25-17-11-5-2-6-12-17/h1-13H,14-15H2,(H,20,24)(H,22,23)/b10-7+,21-13+
IUPAC Name
N-[2-oxo-2-[2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]-2-(phenoxy)acetamide N-[2-oxo-2-(2-(3-phenylprop-2-enylidene)hydrazinyl)ethyl]-2-(phenoxy)acetamide N-[2-oxo-2-[(2E)-2-[(E)-3-phenylprop-2-enylidene]hydrazinyl]ethyl]-2-(phenoxy)acetamide
Common Name
Canonical SMILES (Daylight)
O=C(CNC(=O)COc1ccccc1)N/N=C/C=C/c1ccccc1
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1824590
ChEMBL ID 3212911
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time2:52:26 (hh:mm:ss)

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