C20H15FN4O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8KZR
FormulaC20H15FN4O
IUPAC InChI Key
WONUEZVTDVQBDC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H15FN4O/c21-16-4-2-6-18(11-16)24-20(26)23-17-5-1-3-13(9-17)14-7-8-15-12-22-25-19(15)10-14/h1-12H,(H,22,25)(H2,23,24,26)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C(Nc1cccc(c1)F)Nc1cccc(c1)c1ccc2c(c1)[nH]nc2
Number of atoms41
Net Charge0
Forcefieldmultiple
Molecule ID1273203
ChEMBL ID 1983393
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:34:23 (hh:mm:ss)

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