C14H14N2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)RL3V
FormulaC14H14N2O6
IUPAC InChI Key
NILAHWJMFWKLKH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H14N2O6/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(17)15-14(19)16-13(8)18/h4-6H,1-3H3,(H2,15,16,17,18,19)
IUPAC Name
5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
Common Name
Canonical SMILES (Daylight)
COc1cc(C=C2C(=O)NC(=O)NC2=O)cc(c1OC)OC
Number of atoms36
Net Charge0
Forcefieldmultiple
Molecule ID371176
ChEMBL ID 1096638
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2 days, 16:06:05 (hh:mm:ss)

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