2-(3-Methyl-2,3-dihydro-1H-benzotriazol-1-yl)-1-phenylethanone | C15H14N3O | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)7VC9
FormulaC15H14N3O
IUPAC InChI Key
IRFUMRXLWDJXBA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H15N3O/c1-17-13-9-5-6-10-14(13)18(16-17)11-15(19)12-7-3-2-4-8-12/h2-10,16H,11H2,1H3
IUPAC Name
2-(3-methylbenzotriazol-3-ium-1-yl)-1-phenylethanone
Common Name2-(3-Methyl-2,3-dihydro-1H-benzotriazol-1-yl)-1-phenylethanone
Canonical SMILES (Daylight)
O=C(c1ccccc1)C[n+]1nn(c2c1cccc2)C
Number of atoms33
Net Charge1
Forcefieldmultiple
Molecule ID249382
ChemSpider ID3015061
ChEMBL ID 1625551
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) 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:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 0:39:14 (hh:mm:ss)

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