7,8-Diethyl-4,5-dihydro-2H-benzo[g]indazole | C15H18N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6ZI5
FormulaC15H18N2
IUPAC InChI Key
RFTYQGPFGOCWPI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H18N2/c1-3-10-7-12-5-6-13-9-16-17-15(13)14(12)8-11(10)4-2/h7-9H,3-6H2,1-2H3,(H,16,17)
IUPAC Name
Common Name7,8-Diethyl-4,5-dihydro-2H-benzo[g]indazole
Canonical SMILES (Daylight)
CCc1cc2c(cc1CC)c1c(CC2)c[nH]n1
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID303970
ChemSpider ID23116318
ChEMBL ID 280002
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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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, 2:42:45 (hh:mm:ss)

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