o-Anisidine | C7H9NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZKKI
FormulaC7H9NO
IUPAC InChI Key
VMPITZXILSNTON-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
IUPAC Name
2-Methoxyaniline
Common Nameo-Anisidine
Canonical SMILES (Daylight)
COc1ccccc1N
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID925507
ChemSpider ID13860775
ChEMBL ID 1612004
Visibility Public
Molecule Tags aniline ATB3.0 validation Boulanger et al. Dodda et al. Mobley et al. phenoxy

Format

Molecular Dynamics (MD) Files

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X-Ray - Docking Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:14:34 (hh:mm:ss)

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