C20H25FN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HOI8
FormulaC20H25FN2O3
IUPAC InChI Key
INVFEGHKEZQTTK-AATINFGESA-N
IUPAC InChI
InChI=1S/C20H27FN2O3/c1-22-19-7-4-17(5-8-19)2-3-18-6-9-20(23-16-18)26-15-14-25-13-12-24-11-10-21/h2-9,12-13,18,20,22-23H,10-11,14-16H2,1H3/b3-2+,13-12+/t18-,20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
FCCO/C=C/OCCO[C@@H]1NC[C@H](C=C1)/C=C/c1ccc(cc1)NC
Number of atoms51
Net Charge0
Forcefieldmultiple
Molecule ID607511
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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 Time5:30:48 (hh:mm:ss)

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