9-Methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one | C18H11NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GMCF
FormulaC18H11NO4
IUPAC InChI Key
ODNGTRBVIQZAHC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H12NO4/c1-21-11-4-2-3-10-14(11)17(20)16-13-9(5-6-19-16)7-12-18(15(10)13)23-8-22-12/h2-4,6-7H,5,8H2,1H3
IUPAC Name
Common Name9-Methoxy-8H-[1,3]benzodioxolo[6,5,4-de]benzo[g]quinolin-8-one
Canonical SMILES (Daylight)
COc1cccc2c1C(=O)[C]1=c3c2c2OCOc2cc3=CC=[N]=1
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID274417
ChemSpider ID304552
ChEMBL ID 521933
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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 10:17:12 (hh:mm:ss)

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