C19H20N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YE21
FormulaC19H20N3O
IUPAC InChI Key
JEFNOWLVHBBKRX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H20N3O/c1-4-12-10-18-19-15(8-9-22(18)21-16(12)5-2)14-7-6-13(23-3)11-17(14)20-19/h6-11,20H,4-5H2,1-3H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCc1cc2[n+](nc1CC)ccc1c2[nH]c2c1ccc(c2)OC
Number of atoms43
Net Charge1
Forcefieldmultiple
Molecule ID1402005
ChEMBL ID 86951
Visibility Public
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Format

Molecular Dynamics (MD) Files

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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 Time3:05:58 (hh:mm:ss)

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