2-Azaspiro[4.5]decan-3-one | C9H15NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HLXF
FormulaC9H15NO
IUPAC InChI Key
JAWPQJDOQPSNIQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
IUPAC Name
2-azaspiro[4.5]decan-3-one
Common Name2-Azaspiro[4.5]decan-3-one
Canonical SMILES (Daylight)
O=C1NCC2(C1)CCCCC2
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID111373
ChemSpider ID43180
ChEMBL ID 3115477
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, 6:14:31 (hh:mm:ss)

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