4-Chloro-3-{5-[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furylbenzoicacid | C16H9ClN2O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OUT2
FormulaC16H9ClN2O6
IUPAC InChI Key
AGCGOBFROXOLJI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H9ClN2O6/c17-11-3-1-7(15(22)23)5-9(11)12-4-2-8(25-12)6-10-13(20)18-16(24)19-14(10)21/h1-6H,(H,22,23)(H2,18,19,20,21,24)
IUPAC Name
4-chloro-3-[5-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzoic acid
Common Name4-Chloro-3-{5-[(2,4,6-trioxotetrahydro-5(2H)-pyrimidinylidene)methyl]-2-furylbenzoicacid
Canonical SMILES (Daylight)
O=C1NC(=O)C(=Cc2ccc(o2)c2cc(ccc2Cl)C(=O)O)C(=O)N1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID267889
ChemSpider ID1130441
ChEMBL ID 119053
Visibility Public
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1H NMR Spectrum

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Processing Information

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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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