5-Chloro-8-quinolinyl4-morpholinecarboxylate | C14H13ClN2O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y6L7
FormulaC14H13ClN2O3
IUPAC InChI Key
IFURBDIGCBTULD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14ClN2O3/c15-11-3-4-12(13-10(11)2-1-5-16-13)20-14(18)17-6-8-19-9-7-17/h1-5,10H,6-9H2
IUPAC Name
(5-chloroquinolin-8-yl) morpholine-4-carboxylate
Common Name5-Chloro-8-quinolinyl4-morpholinecarboxylate
Canonical SMILES (Daylight)
O=C(N1CCOCC1)Oc1ccc(c2=CC=[CH]=[N]=c12)Cl
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID247643
ChemSpider ID621591
ChEMBL ID 1558122
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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