C19H14N2O7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8MJ2
FormulaC19H14N2O7S
IUPAC InChI Key
LAHZPMZXSDAZBU-VULZFCBJSA-N
IUPAC InChI
InChI=1S/C19H16N2O7S/c22-19-15(9-13-1-5-17(6-2-13)20(23)24)11-29(27,28)12-16(19)10-14-3-7-18(8-4-14)21(25)26/h1-10H,11-12H2,(H,23,24)(H,25,26)/b15-9-,16-10-
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1/C(=C\c2ccc(cc2)[N+](=O)[O-])/CS(=O)(=O)C/C/1=C/c1ccc(cc1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734365
ChEMBL ID 1703892
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time2:19:43 (hh:mm:ss)

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