Oxazorone | C14H15NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XXLD
FormulaC14H15NO4
IUPAC InChI Key
LLQWUZKGZZNBKG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H15NO4/c16-11-1-2-12-10(7-14(17)19-13(12)8-11)9-15-3-5-18-6-4-15/h1-2,7-8,16H,3-6,9H2
IUPAC Name
7-hydroxy-4-(morpholin-4-ylmethyl)chromen-2-one
Common NameOxazorone
Canonical SMILES (Daylight)
Oc1cc2oc(=O)cc(c2cc1)CN1CCOCC1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID293130
ChemSpider ID4590263
ChEMBL ID 2104575
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Processing Information

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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