[(2S)-2-Ethyl-2,3-dihydro-1-benzofuran-5-yl]aceticacid | C12H14O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZXX3
FormulaC12H14O3
IUPAC InChI Key
MYQXHLQMZLTSDB-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C12H14O3/c1-2-10-7-9-5-8(6-12(13)14)3-4-11(9)15-10/h3-5,10H,2,6-7H2,1H3,(H,13,14)/t10-/m0/s1
IUPAC Name
Common Name[(2S)-2-Ethyl-2,3-dihydro-1-benzofuran-5-yl]aceticacid
Canonical SMILES (Daylight)
CC[C@@H]1Oc2c(C1)cc(cc2)CC(=O)O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID152601
ChemSpider ID34987694
ChEMBL ID 2107650
Visibility Public
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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 Time2 days, 6:59:47 (hh:mm:ss)

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