C18H20ClN3O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KXUX
FormulaC18H20ClN3O2
IUPAC InChI Key
YYQOAOIDYFOEGI-RGVLZGJSSA-N
IUPAC InChI
InChI=1S/C18H20ClN3O2/c1-13-4-5-14(10-16(13)19)17-7-6-15(24-17)11-20-21-18(23)12-22-8-2-3-9-22/h4-7,10-11H,2-3,8-9,12H2,1H3,(H,21,23)/b20-11+
IUPAC Name
N-[[5-(3-chloro-4-methylphenyl)furan-2-yl]methylideneamino]-2-pyrrolidin-1-ylacetamide
Common Name
Canonical SMILES (Daylight)
O=C(CN1CCCC1)N/N=C/c1ccc(o1)c1ccc(c(c1)Cl)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823630
ChEMBL ID 3190336
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:19:42 (hh:mm:ss)

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