(R)-(+)-Ketorolac | C15H13NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)R6PX
FormulaC15H13NO3
IUPAC InChI Key
OZWKMVRBQXNZKK-LLVKDONJSA-N
IUPAC InChI
InChI=1S/C15H13NO3/c17-14(10-4-2-1-3-5-10)13-7-6-12-11(15(18)19)8-9-16(12)13/h1-7,11H,8-9H2,(H,18,19)/t11-/m1/s1
IUPAC Name
(1R)-5-(benzoyl)-2,3-dihydro-1H-pyrrolizine-1-carboxylic acid
Common Name(R)-(+)-Ketorolac
Canonical SMILES (Daylight)
OC(=O)[C@@H]1CCn2c1ccc2C(=O)c1ccccc1
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID27681
ChemSpider ID158140
ChEMBL ID 1619630
Visibility Public
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1H NMR Spectrum

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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) 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 Time6 days, 15:54:13 (hh:mm:ss)

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