C20H21NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8RB7
FormulaC20H21NO4
IUPAC InChI Key
FYLZMKYYKNEDGX-SDNWHVSQSA-N
IUPAC InChI
InChI=1S/C20H21NO4/c1-25-18-7-3-2-6-16(18)11-14-19(22)21-17-12-9-15(10-13-17)5-4-8-20(23)24/h2-3,6-7,9-14H,4-5,8H2,1H3,(H,21,22)(H,23,24)/b14-11+
IUPAC Name
4-[4-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]phenyl]butanoic acid
Common Name
Canonical SMILES (Daylight)
COc1ccccc1/C=C/C(=O)Nc1ccc(cc1)CCCC(=O)O
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1907833
ChEMBL ID 83343
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:39:41 (hh:mm:ss)

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