C19H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ETFH
FormulaC19H18N2O4
IUPAC InChI Key
WEHHTBYCDXOFOS-FNORWQNLSA-N
IUPAC InChI
InChI=1S/C19H18N2O4/c1-11(22)5-7-14-19(16-8-6-12(2)25-16)13-9-17(23-3)18(24-4)10-15(13)21-20-14/h5-10H,1-4H3/b7-5+
IUPAC Name
(E)-4-[6,7-dimethoxy-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one 4-[6,7-dimethoxy-4-(5-methylfuran-2-yl)cinnolin-3-yl]but-3-en-2-one
Common Name
Canonical SMILES (Daylight)
COc1cc2c(cc1OC)nnc(c2c1ccc(o1)C)/C=C/C(=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713862
ChEMBL ID 605278
Visibility Public
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NMR Parameters

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 Time5:08:18 (hh:mm:ss)

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