C21H16N4O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XSJ5
FormulaC21H16N4O2
IUPAC InChI Key
XCAPCSTYYUONFZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H16N4O2/c22-19-12-5-4-11-18(19)21(26)20-14-25(24-23-20)15-7-6-10-17(13-15)27-16-8-2-1-3-9-16/h1-14H,22H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Nc1ccccc1C(=O)[C]1=[N]=NN(C=1)c1cccc(c1)Oc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748935
ChEMBL ID 2381360
Visibility Public
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Format

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:59:59 (hh:mm:ss)

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