N-{4-[(E)-2-(4-Cyanophenyl)vinyl]phenylacetamide | C17H14N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)DZJP
FormulaC17H14N2O
IUPAC InChI Key
HGVYNVVDNDXNOG-NSCUHMNNSA-N
IUPAC InChI
InChI=1S/C17H14N2O/c1-13(20)19-17-10-8-15(9-11-17)3-2-14-4-6-16(12-18)7-5-14/h2-11H,1H3,(H,19,20)/b3-2+
IUPAC Name
Common NameN-{4-[(E)-2-(4-Cyanophenyl)vinyl]phenylacetamide
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)/C=C/c1ccc(cc1)NC(=O)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID263763
ChemSpider ID23109307
ChEMBL ID 8769
Visibility Public
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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 days, 6:52:12 (hh:mm:ss)

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