C19H31NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XBU7
FormulaC19H31NO3
IUPAC InChI Key
CFRBTNLVEOWVHX-SFHVURJKSA-N
IUPAC InChI
InChI=1S/C19H31NO3/c1-2-3-4-5-6-7-8-9-14-23-17-12-10-16(11-13-17)15-18(20)19(21)22/h10-13,18H,2-9,14-15,20H2,1H3,(H,21,22)/t18-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCOc1ccc(cc1)C[C@@H](C(=O)O)N
Number of atoms54
Net Charge0
Forcefieldmultiple
Molecule ID1273260
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time0:04:07 (hh:mm:ss)

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