(2Z)-N-[2-(1-Azepanyl)ethyl]-2-(hydroxyimino)acetamide | C10H19N3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RP3L
FormulaC10H19N3O2
IUPAC InChI Key
VIABFASHQHHYNB-XFXZXTDPSA-N
IUPAC InChI
InChI=1S/C10H19N3O2/c14-10(9-12-15)11-5-8-13-6-3-1-2-4-7-13/h9,15H,1-8H2,(H,11,14)/b12-9-
IUPAC Name
(2Z)-N-[2-(azepan-1-yl)ethyl]-2-hydroxyiminoacetamide
Common Name(2Z)-N-[2-(1-Azepanyl)ethyl]-2-(hydroxyimino)acetamide
Canonical SMILES (Daylight)
O/N=C\C(=O)NCCN1CCCCCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID35898
ChemSpider ID4922497
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 Time19:49:14 (hh:mm:ss)

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