C20H19ClNO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UE0R
FormulaC20H19ClNO4
IUPAC InChI Key
RBHIMHLGJJQJIH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H20ClNO4/c1-12(2)16-7-13(3-4-18(16)23)10-22-6-5-14-8-15(26-11-19(24)25)9-17(21)20(14)22/h3-9,12,23H,10-11H2,1-2H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)COc1cc(Cl)c2c(c1)ccn2Cc1ccc(c(c1)C(C)C)O
Number of atoms45
Net Charge-1
Forcefieldmultiple
Molecule ID1960737
ChEMBL ID 3397337
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 Time1:13:27 (hh:mm:ss)

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