C19H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GBOH
FormulaC19H18N2O4
IUPAC InChI Key
ALFMVTXTCCSGBA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N2O4/c1-2-13-7-9-15(10-8-13)24-12-18(22)20-21-19(23)17-11-14-5-3-4-6-16(14)25-17/h3-11H,2,12H2,1H3,(H,20,22)(H,21,23)
IUPAC Name
N'-[2-(4-ethylphenoxy)acetyl]-1-benzofuran-2-carbohydrazide
Common Name
Canonical SMILES (Daylight)
CCc1ccc(cc1)OCC(=O)NNC(=O)c1cc2c(o1)cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727214
ChEMBL ID 1493703
Visibility Public
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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 Time2:24:03 (hh:mm:ss)

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