C20H23NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CMF0
FormulaC20H23NO3
IUPAC InChI Key
YOFKXSATJFBEHG-ISARSNTHSA-N
IUPAC InChI
InChI=1S/C20H23NO3/c1-21-11-3-4-17(21)14-7-5-13(6-8-14)16-12-15-9-10-18(24-15)19(16)20(22)23-2/h3-8,11,15-16,18-19H,9-10,12H2,1-2H3/t15-,16+,18+,19-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COC(=O)[C@@H]1[C@H]2CC[C@H](O2)C[C@@H]1c1ccc(cc1)c1cccn1C
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2016813
ChEMBL ID 2012105
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:54:06 (hh:mm:ss)

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