1-CYCLOPROPYL-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLICACID | C10H13NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TI48
FormulaC10H13NO2
IUPAC InChI Key
VOOZJPFNBFNPEK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13NO2/c1-6-5-9(10(12)13)7(2)11(6)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,12,13)
IUPAC Name
1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylic acid
Common Name1-CYCLOPROPYL-2,5-DIMETHYL-1H-PYRROLE-3-CARBOXYLICACID
Canonical SMILES (Daylight)
OC(=O)c1cc(n(c1C)C1CC1)C
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID108344
ChemSpider ID2056892
ChEMBL ID 1577069
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 Time1 day, 2:47:58 (hh:mm:ss)

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