N5-(5-methylisoxazol-3-yl)isoxazole-5-carboxamide | C8H7N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)4MLU
FormulaC8H7N3O3
IUPAC InChI Key
DBFVILBPOAHTAB-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H7N3O3/c1-5-4-7(11-13-5)10-8(12)6-2-3-9-14-6/h2-4H,1H3,(H,10,11,12)
IUPAC Name
N-(5-methyl-1,2-oxazol-3-yl)-1,2-oxazole-5-carboxamide
Common NameN5-(5-methylisoxazol-3-yl)isoxazole-5-carboxamide
Canonical SMILES (Daylight)
Cc1onc(c1)NC(=O)c1ccno1
Number of atoms21
Net Charge0
Forcefieldmultiple
Molecule ID53564
ChemSpider ID2026102
ChEMBL ID 1887402
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 Time3 days, 11:25:24 (hh:mm:ss)

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