C19H33NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KRTZ
FormulaC19H33NO
IUPAC InChI Key
XTNVSTWSSPPVIC-LJQANCHMSA-N
IUPAC InChI
InChI=1S/C19H33NO/c1-2-3-4-5-6-7-8-9-10-14-17-20-19(21)18-15-12-11-13-16-18/h11-13,15-16,19-21H,2-10,14,17H2,1H3/t19-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCN[C@@H](c1ccccc1)O
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID1755216
Visibility Public
Molecule Tags

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 Time0:04:00 (hh:mm:ss)

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