C17H20N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UTYB
FormulaC17H20N2O4
IUPAC InChI Key
SSHJBBRAFONJSP-PTNGSMBKSA-N
IUPAC InChI
InChI=1S/C17H20N2O4/c1-12(20)14-8-6-10-19(14)11-15(13-7-5-9-18-13)22-16(21)23-17(2,3)4/h5-11,18H,1-4H3/b15-11-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(OC(C)(C)C)O/C(=C\n1cccc1C(=O)C)/c1ccc[nH]1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1741600
ChEMBL ID 1977398
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:26:02 (hh:mm:ss)

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