6-(3-Methoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazine | C12H10N4O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)AU5M
FormulaC12H10N4O
IUPAC InChI Key
RFGOBDACWZPMRY-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10N4O/c1-17-10-4-2-3-9(7-10)11-5-6-12-14-13-8-16(12)15-11/h2-8H,1H3
IUPAC Name
Common Name6-(3-Methoxyphenyl)[1,2,4]triazolo[4,3-b]pyridazine
Canonical SMILES (Daylight)
COc1cccc(c1)c1ccc2n(n1)cnn2
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID114992
ChemSpider ID23226580
ChEMBL ID 156834
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking 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 Time5:51:00 (hh:mm:ss)

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