C20H16N4O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LD6C
FormulaC20H16N4O3
IUPAC InChI Key
BNJADDRQNCTONK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H16N4O3/c25-19-10-18(20(26)17-9-5-4-8-16(17)19)21-13-27-12-14-11-24(23-22-14)15-6-2-1-3-7-15/h1-11,21H,12-13H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C(=CC(=O)c2c1cccc2)NCOC[C]1=[N]=NN(C=1)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1748860
ChEMBL ID 2377049
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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Data

Current Processing StateCompleted
Total Processing Time3:18:04 (hh:mm:ss)

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