pidobenzone | C11H11NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LYNV
FormulaC11H11NO4
IUPAC InChI Key
SDJPNDMWNUPUFI-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C11H11NO4/c13-7-1-3-8(4-2-7)16-11(15)9-5-6-10(14)12-9/h1-4,9,13H,5-6H2,(H,12,14)/t9-/m0/s1
IUPAC Name
(4-hydroxyphenyl) (2S)-5-oxopyrrolidine-2-carboxylate
Common Namepidobenzone
Canonical SMILES (Daylight)
O=C([C@@H]1CCC(=O)N1)Oc1ccc(cc1)O
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID122366
ChemSpider ID2310150
ChEMBL ID 2106955
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time9:37:30 (hh:mm:ss)

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