1-Ethyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylicacid | C14H14NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T5TU
FormulaC14H14NO2
IUPAC InChI Key
KGASOPILNXWTPW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO2/c1-3-15-9-12(11-7-5-4-6-8-11)13(10(15)2)14(16)17/h4-9H,3H2,1-2H3,(H,16,17)
IUPAC Name
1-ethyl-2-methyl-4-phenylpyrrole-3-carboxylic acid
Common Name1-Ethyl-2-methyl-4-phenyl-1H-pyrrole-3-carboxylicacid
Canonical SMILES (Daylight)
CCn1cc(c(c1C)C(=O)O)c1ccccc1
Number of atoms31
Net Charge-1
Forcefieldmultiple
Molecule ID226181
ChemSpider ID2954785
ChEMBL ID 3415525
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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