1,4-Bis[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]phthalazine | C24H18N6O4 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)FP8M
FormulaC24H18N6O4
IUPAC InChI Key
BPNMIZMKXIHORY-UIXGLJBASA-N
IUPAC InChI
InChI=1S/C24H18N6O4/c1-2-4-18-17(3-1)23(27-25-11-15-5-7-19-21(9-15)33-13-31-19)29-30-24(18)28-26-12-16-6-8-20-22(10-16)34-14-32-20/h1-12H,13-14H2,(H,27,29)(H,28,30)/b25-11-,26-12+
IUPAC Name
Common Name1,4-Bis[2-(1,3-benzodioxol-5-ylmethylene)hydrazino]phthalazine
Canonical SMILES (Daylight)
N(Nc1nnc(c2c1cccc2)NNCc1ccc2c(c1)OCO2)Cc1ccc2c(c1)OCO2
Number of atoms52
Net Charge0
Forcefieldmultiple
Molecule ID226069
ChemSpider ID234022
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 Time0:02:51 (hh:mm:ss)

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