C18H17NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)U4UE
FormulaC18H17NO2
IUPAC InChI Key
ZWCNNPHGXKPPII-QKVOYMTASA-N
IUPAC InChI
InChI=1S/C18H17NO2/c1-21-17-11-9-14(10-12-17)5-2-3-8-18(20)15-6-4-7-16(19)13-15/h2-13H,19H2,1H3/b5-2+,8-3+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C/C=C/C(=O)c1cccc(c1)N
Number of atoms38
Net Charge0
Forcefieldmultiple
Molecule ID714591
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time8:56:00 (hh:mm:ss)

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