tetrazolast | C10H6N8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)54E6
FormulaC10H6N8
IUPAC InChI Key
LIRHINFDFZWXPL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H6N8/c1-2-4-8-6(3-1)5-7(9-11-14-15-12-9)10-13-16-17-18(8)10/h1-5H,(H,11,12,14,15)
IUPAC Name
Common Nametetrazolast
Canonical SMILES (Daylight)
n1nnc([nH]1)c1cc2ccccc2n2c1nnn2
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID70329
ChemSpider ID54746
ChEMBL ID 2111132
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 Time11 days, 1:06:44 (hh:mm:ss)

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