5-Amino-1-(4-methoxyphenyl)-1H-imidazole-4-carbonitrile | C11H10N4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NPOJ
FormulaC11H10N4O
IUPAC InChI Key
OVXRYYRBCDQFJU-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C11H11N4O/c1-16-9-4-2-8(3-5-9)15-7-14-10(6-12)11(15)13/h2-5,7,11H,13H2,1H3
IUPAC Name
5-amino-1-(4-methoxyphenyl)imidazole-4-carbonitrile
Common Name5-Amino-1-(4-methoxyphenyl)-1H-imidazole-4-carbonitrile
Canonical SMILES (Daylight)
COc1ccc(cc1)N1C=[N]=[C](=C1N)C#N
Number of atoms26
Net Charge0
Forcefieldmultiple
Molecule ID112000
ChemSpider ID1218958
ChEMBL ID 3289706
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 Time4:48:03 (hh:mm:ss)

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