(2Z)-3-(3-Methoxyphenyl)-2-phenylacrylicacid | C16H14O3 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)OLJU
FormulaC16H14O3
IUPAC InChI Key
NHFFSAQDMSUYHB-PTNGSMBKSA-N
IUPAC InChI
InChI=1S/C16H14O3/c1-19-14-9-5-6-12(10-14)11-15(16(17)18)13-7-3-2-4-8-13/h2-11H,1H3,(H,17,18)/b15-11-
IUPAC Name
(Z)-3-(3-methoxyphenyl)-2-phenylprop-2-enoic acid 3-(3-methoxyphenyl)-2-phenylprop-2-enoic acid
Common Name(2Z)-3-(3-Methoxyphenyl)-2-phenylacrylicacid
Canonical SMILES (Daylight)
COc1cccc(c1)/C=C(/c1ccccc1)\C(=O)O
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID248142
ChemSpider ID1737658
ChEMBL ID 1578213
Visibility Public
Molecule Tags

Force Field Parameters

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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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) >500 500 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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.

Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time2 days, 5:49:38 (hh:mm:ss)

Similar compounds (1-1 of 1)

Molid  Formula  Iupac  Atoms  Charge  Curation  Details 
248143 C16H13O3 (Z)-3-(3-methoxyphen ... 32 -1 Processing
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