5,5,8,9-Tetramethyl-5,6-dihydrotetrazolo[5,1-a]isoquinoline | C13H16N4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)UQOF
FormulaC13H16N4
IUPAC InChI Key
YDJJMCJGWZVWJF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H16N4/c1-8-5-10-7-13(3,4)17-12(14-15-16-17)11(10)6-9(8)2/h5-6H,7H2,1-4H3
IUPAC Name
5,5,8,9-tetramethyl-6H-tetrazolo[5,1-a]isoquinoline
Common Name5,5,8,9-Tetramethyl-5,6-dihydrotetrazolo[5,1-a]isoquinoline
Canonical SMILES (Daylight)
Cc1cc2c(cc1C)CC(n1c2nnn1)(C)C
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID245428
ChemSpider ID573885
ChEMBL ID 1467135
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time1 day, 0:19:08 (hh:mm:ss)

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