3-Hydrazino-3-oxo-N-(4-propylphenyl)propanamide | C12H17N3O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)4A65
FormulaC12H17N3O2
IUPAC InChI Key
SJVWMOMPMLJKOY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H17N3O2/c1-2-3-9-4-6-10(7-5-9)14-11(16)8-12(17)15-13/h4-7H,2-3,8,13H2,1H3,(H,14,16)(H,15,17)
IUPAC Name
Common Name3-Hydrazino-3-oxo-N-(4-propylphenyl)propanamide
Canonical SMILES (Daylight)
CCCc1ccc(cc1)NC(=O)CC(=O)NN
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299148
ChemSpider ID58119244
ChEMBL ID 3338467
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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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) 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 Time1 day, 3:42:23 (hh:mm:ss)

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Calculated Solvation Free Energy

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