o-Toluidine | C7H9N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1HYH
FormulaC7H9N
IUPAC InChI Key
RNVCVTLRINQCPJ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
IUPAC Name
2-Methylaniline
Common Nameo-Toluidine
Canonical SMILES (Daylight)
Cc1ccccc1N
Number of atoms17
Net Charge0
Forcefieldmultiple
Molecule ID533722
ChemSpider ID13854136
ChEMBL ID 1381
Visibility Public
Molecule Tags aniline ATB3.0 validation Boulanger et al. Dodda et al. Marenich et al. Mobley et al.

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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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 Time0:56:09 (hh:mm:ss)

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