C13H18N2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0LTS
FormulaC13H18N2O3
IUPAC InChI Key
XZVIJIAWKVHBTR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18N2O3/c16-11-15(18)10-6-2-5-9-14-13(17)12-7-3-1-4-8-12/h1,3-4,7-8,11,18H,2,5-6,9-10H2,(H,14,17)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=CN(CCCCCNC(=O)c1ccccc1)O
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID355827
ChEMBL ID 337584
Visibility Public
Molecule Tags

Format

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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 Time1 day, 3:11:01 (hh:mm:ss)

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