C14H9NO7S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S92Q
FormulaC14H9NO7S
IUPAC InChI Key
TXHAOOBHTJURSD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11NO7S/c16-12-5-4-9(7-11(12)14(19)20)15-23(21,22)10-3-1-2-8(6-10)13(17)18/h1-7,15-16H,(H,17,18)(H,19,20)
IUPAC Name
5-[(3-carboxyphenyl)sulfonylamino]-2-hydroxybenzoic acid
Common Name
Canonical SMILES (Daylight)
OC(=O)c1cccc(c1)S(=O)(=O)Nc1ccc(c(c1)C(=O)O)O
Number of atoms32
Net Charge-2
Forcefieldmultiple
Molecule ID364740
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time1 day, 11:08:07 (hh:mm:ss)

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