C19H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)W1XF
FormulaC19H17N3O4
IUPAC InChI Key
SZSKKFDZOWHZGC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N3O4/c1-3-24-19(23)16-12(2)22(25-11-13-7-5-4-6-8-13)15-10-9-14-18(17(15)16)21-26-20-14/h4-10H,3,11H2,1-2H3
IUPAC Name
ethyl 7-methyl-6-(phenylmethoxy)pyrrolo[5,4-g][2,1,3]benzoxadiazole-8-carboxylate
Common Name
Canonical SMILES (Daylight)
CCOC(=O)c1c2c3nonc3ccc2n(c1C)OCc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719505
ChEMBL ID 1331615
Visibility Public
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Format

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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time2:56:23 (hh:mm:ss)

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