C22H18N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CPUW
FormulaC22H18N3O3
IUPAC InChI Key
LQFAYKYETKITCU-DTQAZKPQSA-N
IUPAC InChI
InChI=1S/C22H19N3O3/c23-14-16(22(28)24-18-7-2-1-3-8-18)13-17-15-25(12-6-11-21(26)27)20-10-5-4-9-19(17)20/h1-5,7-10,13,15H,6,11-12H2,(H,24,28)(H,26,27)/b16-13+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C/C(=C\c1cn(c2c1cccc2)CCCC(=O)O)/C(=O)Nc1ccccc1
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022584
ChEMBL ID 2391508
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time3:48:07 (hh:mm:ss)

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