3-Methoxy-2-pentyl-2H-indazole | C13H18N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7SVF
FormulaC13H18N2O
IUPAC InChI Key
JBVRQLGSIRSWJR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H18N2O/c1-3-4-7-10-15-13(16-2)11-8-5-6-9-12(11)14-15/h5-6,8-9H,3-4,7,10H2,1-2H3
IUPAC Name
Common Name3-Methoxy-2-pentyl-2H-indazole
Canonical SMILES (Daylight)
CCCCCn1nc2c(c1OC)cccc2
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID299184
ChemSpider ID34507049
ChEMBL ID 3343333
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, 5:20:09 (hh:mm:ss)

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