C20H13N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)B7DI
FormulaC20H13N3O6
IUPAC InChI Key
VQHOHXSKRCXKOV-WJDWOHSUSA-N
IUPAC InChI
InChI=1S/C20H14N3O6/c24-17-8-6-13(23(27)28)10-15(17)18-9-7-14(29-18)11-16-19(25)21-22(20(16)26)12-4-2-1-3-5-12/h1-11,24H,(H,21,25)(H,27,28)/b16-11-
IUPAC Name
(4Z)-4-[[5-(2-hydroxy-5-nitrophenyl)furan-2-yl]methylidene]-1-phenylpyrazolidine-3,5-dione
Common Name
Canonical SMILES (Daylight)
O=C1NN(C(=O)/C/1=C\c1ccc(o1)c1cc(ccc1O)[N+](=O)[O-])c1ccccc1
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID1575500
ChEMBL ID 1375499
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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Current Processing StateCompleted
Total Processing Time3:13:49 (hh:mm:ss)

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