C19H17FN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)79NV
FormulaC19H17FN2O3
IUPAC InChI Key
DDMOXNHATZYRPJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17FN2O3/c1-11-7-15-13(10-25-17(15)8-12(11)2)9-18(23)21-22-19(24)14-5-3-4-6-16(14)20/h3-8,10H,9H2,1-2H3,(H,21,23)(H,22,24)
IUPAC Name
N'-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-2-fluorobenzohydrazide
Common Name
Canonical SMILES (Daylight)
O=C(Cc1coc2c1cc(C)c(c2)C)NNC(=O)c1ccccc1F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1612173
ChEMBL ID 1716546
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:19:16 (hh:mm:ss)

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