C14H9NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RB5A
FormulaC14H9NO2
IUPAC InChI Key
CPRHWWUDRYJODK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H9NO2/c16-15(17)12-8-7-11-6-5-10-3-1-2-4-13(10)14(11)9-12/h1-9H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=N(=O)c1ccc2c(c1)c1ccccc1cc2
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID1249864
Visibility Public
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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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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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:43:39 (hh:mm:ss)

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