6-(3-Aminophenyl)-4,5-dihydro-3(2H)-pyridazinone | C10H11N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)UZFV
FormulaC10H11N3O
IUPAC InChI Key
CNUKBTKCZHRKRG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H11N3O/c11-8-3-1-2-7(6-8)9-4-5-10(14)13-12-9/h1-3,6H,4-5,11H2,(H,13,14)
IUPAC Name
6-(3-aminophenyl)-4,5-dihydro-2H-pyridazin-3-one
Common Name6-(3-Aminophenyl)-4,5-dihydro-3(2H)-pyridazinone
Canonical SMILES (Daylight)
O=C1CCC(=NN1)c1cccc(c1)N
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73664
ChemSpider ID10572620
ChEMBL ID 352822
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 Time10:16:04 (hh:mm:ss)

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