5-Amino-4-methoxy-2-nitrobenzenesulfonicacid | C7H8N2O6S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)57CI
FormulaC7H8N2O6S
IUPAC InChI Key
KBVNPBWTAXPICV-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C7H10N2O6S/c1-15-6-3-5(9(10)11)7(2-4(6)8)16(12,13)14/h2-3,12-14H,8H2,1H3
IUPAC Name
4-amino-N-hydroxy-5-methoxy-2-sulfobenzeneamine oxide 5-amino-2-(hydroxy-oxidoamino)-4-methoxybenzenesulfonic acid 5-amino-4-methoxy-2-nitrobenzenesulfonic acid
Common Name5-Amino-4-methoxy-2-nitrobenzenesulfonicacid
Canonical SMILES (Daylight)
COc1cc([N+](=O)[O-])c(cc1N)S(=O)(=O)O
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID70122
ChemSpider ID72928
ChEMBL ID 2005717
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 Time10 days, 22:51:11 (hh:mm:ss)

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