N-(10-Methoxy-9-phenanthryl)acetamide | C17H15NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2OLD
FormulaC17H15NO2
IUPAC InChI Key
WRKYPBXLNCCOCV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H15NO2/c1-11(19)18-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)17(16)20-2/h3-10H,1-2H3,(H,18,19)
IUPAC Name
N-(10-methoxyphenanthren-9-yl)acetamide
Common NameN-(10-Methoxy-9-phenanthryl)acetamide
Canonical SMILES (Daylight)
CC(=O)Nc1c2c(c3c(c1OC)cccc3)cccc2
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID323242
ChemSpider ID203395
ChEMBL ID 1404630
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 Time10:06:26 (hh:mm:ss)

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