C19H18FNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SAWX
FormulaC19H18FNO3
IUPAC InChI Key
SBKDUTYNCUUOBM-JLHYYAGUSA-N
IUPAC InChI
InChI=1S/C19H18FNO3/c20-17-6-2-1-5-15(17)10-13-18(22)21-16-11-8-14(9-12-16)4-3-7-19(23)24/h1-2,5-6,8-13H,3-4,7H2,(H,21,22)(H,23,24)/b13-10+
IUPAC Name
4-[4-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]phenyl]butanoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)CCCc1ccc(cc1)NC(=O)/C=C/c1ccccc1F
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401932
ChEMBL ID 314250
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 Time3:38:04 (hh:mm:ss)

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