C14H10N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)5PHD
FormulaC14H10N2O2
IUPAC InChI Key
WZLIQNZTNKKLGS-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N2O2/c15-12-5-7-13(8-6-12)16-14(18)11-3-1-10(9-17)2-4-11/h1-8,17H,9,15H2,(H,16,18)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
[OH+8][CH2+8][C+8]1=[C+8][C+8]=[C+8]([C+8]=[C+8]1)[C+8](=[O+8])[N+8][C+8]1=[C+8][C+8]=[C+8]([C+8]=[C+8]1)[NH+8]
Number of atoms28
Net Charge-2
Forcefieldmultiple
Molecule ID335637
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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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 Time20:20:13 (hh:mm:ss)

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