Ethyl6-hydroxy-4-methyl[1]benzofuro[2,3-b]pyridine-3-carboxylate | C15H12NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y95V
FormulaC15H12NO4
IUPAC InChI Key
IZDXENCAHQKCPR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H13NO4/c1-3-19-15(18)11-7-16-14-13(8(11)2)10-6-9(17)4-5-12(10)20-14/h4-7,17H,3H2,1-2H3
IUPAC Name
ethyl 6-hydroxy-4-methyl-[1]benzoxolo[3,2-e]pyridine-3-carboxylate
Common NameEthyl6-hydroxy-4-methyl[1]benzofuro[2,3-b]pyridine-3-carboxylate
Canonical SMILES (Daylight)
CCOC(=O)c1cnc2c(c1C)c1cc(O)ccc1o2
Number of atoms32
Net Charge-1
Forcefieldmultiple
Molecule ID232903
ChemSpider ID357841
ChEMBL ID 335027
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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 Time34 days, 22:59:59 (hh:mm:ss)

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