C17H19N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4R3Q
FormulaC17H19N3O5
IUPAC InChI Key
HGJVHRAWCGBJCS-YBFXNURJSA-N
IUPAC InChI
InChI=1S/C17H19N3O5/c1-11(13-7-6-12(23-2)9-15(13)24-3)19-20-16(21)10-18-17(22)14-5-4-8-25-14/h4-9H,10H2,1-3H3,(H,18,22)(H,20,21)/b19-11+
IUPAC Name
N-[2-[(2E)-2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]furan-2-carboxamide N-[2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]furan-2-carboxamide
Common Name
Canonical SMILES (Daylight)
COc1cc(OC)ccc1/C(=N/NC(=O)CNC(=O)c1ccco1)/C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1823657
ChEMBL ID 3190914
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 Time3:24:26 (hh:mm:ss)

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