(2E)-N-Cyclopropyl-2-(6-fluoro-2,3-dihydro-1H-inden-1-ylidene)acetamide | C14H14FNO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QWPX
FormulaC14H14FNO
IUPAC InChI Key
WYQINVASSYFOHC-JXMROGBWSA-N
IUPAC InChI
InChI=1S/C14H14FNO/c15-11-4-3-9-1-2-10(13(9)8-11)7-14(17)16-12-5-6-12/h3-4,7-8,12H,1-2,5-6H2,(H,16,17)/b10-7+
IUPAC Name
(2E)-N-cyclopropyl-2-(6-fluoro-2,3-dihydroinden-1-ylidene)acetamide
Common Name(2E)-N-Cyclopropyl-2-(6-fluoro-2,3-dihydro-1H-inden-1-ylidene)acetamide
Canonical SMILES (Daylight)
O=C(/C=C/1\CCc2c1cc(F)cc2)NC1CC1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID178588
ChemSpider ID9921185
ChEMBL ID 334430
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 Time13 days, 17:14:12 (hh:mm:ss)

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