2-Fluoro-7-nitro-9H-fluorene | C13H8FNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1W9W
FormulaC13H8FNO2
IUPAC InChI Key
ZGVSZORIRFNOCF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H8FNO2/c14-10-1-3-12-8(6-10)5-9-7-11(15(16)17)2-4-13(9)12/h1-4,6-7H,5H2
IUPAC Name
2-fluoro-7-nitro-9H-fluorene
Common Name2-Fluoro-7-nitro-9H-fluorene
Canonical SMILES (Daylight)
Fc1ccc2c(c1)Cc1c2ccc(c1)[N+](=O)[O-]
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID73649
ChemSpider ID14957
ChEMBL ID 164434
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time12:22:48 (hh:mm:ss)

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