C19H17NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CEKL
FormulaC19H17NO5S
IUPAC InChI Key
IAQDBAQKXAGWAU-CRAIPNDOSA-N
IUPAC InChI
InChI=1S/C19H18NO5S/c1-2-25-19(22)18-15(12-5-3-6-14(9-12)20(23)24)10-13(11-16(18)21)17-7-4-8-26-17/h3-9,11,15,18H,2,10H2,1H3,(H,23,24)/t15-,18-/m1/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCOC(=O)[C@H]1C(=O)C=C(C[C@@H]1c1cccc(c1)[N+](=O)[O-])c1cccs1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755091
ChEMBL ID 3356226
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time2:59:20 (hh:mm:ss)

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