C18H19N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WCMO
FormulaC18H19N3O4
IUPAC InChI Key
JJWFEPRKPTUNBS-WAYKPHQQSA-N
IUPAC InChI
InChI=1S/C18H19N3O4/c1-13(16-4-3-11-25-16)20-21-18(23)12-19-17(22)10-7-14-5-8-15(24-2)9-6-14/h3-11H,12H2,1-2H3,(H,19,22)(H,21,23)/b10-7+,20-13-
IUPAC Name
(E)-N-[2-((2Z)-2-(1-furan-2-ylethylidene)hydrazinyl)-2-oxoethyl]-3-(4-methoxyphenyl)prop-2-enamide
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)/C=C/C(=O)NCC(=O)N/N=C(\c1ccco1)/C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823702
ChEMBL ID 3191672
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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Data

Current Processing StateCompleted
Total Processing Time3:58:06 (hh:mm:ss)

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