C20H19NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6X08
FormulaC20H19NO2
IUPAC InChI Key
ZLYKLHSUHRXEBO-VQTJNVASSA-N
IUPAC InChI
InChI=1S/C20H19NO2/c1-21-16-8-7-12(23-2)11-14(16)18-17(21)9-10-20(22)15-6-4-3-5-13(15)19(18)20/h3-8,11,19,22H,9-10H2,1-2H3/t19-,20+/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc2c(c1)c1c(n2C)CC[C@@]2([C@H]1c1ccccc21)O
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1401928
ChEMBL ID 87534
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1:36:28 (hh:mm:ss)

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