C20H17N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TZOU
FormulaC20H17N3O3
IUPAC InChI Key
PMSZFNMDLPXPCA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H17N3O3/c1-13-8-9-14-11-16-19(21-17(14)10-13)23(2)22-20(16)26-18(24)12-25-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Oc1nn(c2=[N]=[C]3=CC(=CC=C3C=c12)C)C)COc1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713596
ChEMBL ID 568574
Visibility Public
Molecule Tags

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 Time4:16:03 (hh:mm:ss)

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