N'-[(E)-(3-Allyl-2-hydroxyphenyl)methylene]-4-methyl-1,2,5-oxadiazole-3-carbohydrazide | C14H14N4O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)72CT
FormulaC14H14N4O3
IUPAC InChI Key
STLSQKZWXYODJU-OVCLIPMQSA-N
IUPAC InChI
InChI=1S/C14H14N4O3/c1-3-5-10-6-4-7-11(13(10)19)8-15-16-14(20)12-9(2)17-21-18-12/h3-4,6-8,19H,1,5H2,2H3,(H,16,20)/b15-8+
IUPAC Name
Common NameN'-[(E)-(3-Allyl-2-hydroxyphenyl)methylene]-4-methyl-1,2,5-oxadiazole-3-carbohydrazide
Canonical SMILES (Daylight)
Cc1nonc1C(=O)N/N=C/c1cccc(c1O)CC=C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID337934
ChemSpider ID21541661
ChEMBL ID 2094471
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Topology History

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) 1000 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

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Data

Current Processing StateCompleted
Total Processing Time1 day, 12:12:24 (hh:mm:ss)

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