2-(2-Phenyl-3H-imidazo[4,5-b]pyridin-3-yl)acetamide | C14H12N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6TT7
FormulaC14H12N4O
IUPAC InChI Key
SAYVOEWAAAIQTP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N4O/c15-12(19)9-18-13(10-5-2-1-3-6-10)17-11-7-4-8-16-14(11)18/h1-8H,9H2,(H2,15,19)
IUPAC Name
2-(2-phenylimidazo[5,4-b]pyridin-3-yl)acetamide
Common Name2-(2-Phenyl-3H-imidazo[4,5-b]pyridin-3-yl)acetamide
Canonical SMILES (Daylight)
NC(=O)CN1C(=[N]=[C]2=CC=[CH]=[N]=C12)c1ccccc1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID177992
ChemSpider ID14603087
ChEMBL ID 99945
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10 days, 6:01:11 (hh:mm:ss)

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