7-Methoxy-1H-indole-2,3-dione | C9H7NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0GL2
FormulaC9H7NO3
IUPAC InChI Key
URXIUXOJSICGOD-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H7NO3/c1-13-6-4-2-3-5-7(6)10-9(12)8(5)11/h2-4H,1H3,(H,10,11,12)
IUPAC Name
7-methoxy-1H-indole-2,3-dione
Common Name7-Methoxy-1H-indole-2,3-dione
Canonical SMILES (Daylight)
COc1cccc2c1NC(=O)C2=O
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID49052
ChemSpider ID3303372
ChEMBL ID 223785
Visibility Public
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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 Time5:18:02 (hh:mm:ss)

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