C22H18N3O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LCRF
FormulaC22H18N3O3
IUPAC InChI Key
KTVNEJPESCFMTE-LFIBNONCSA-N
IUPAC InChI
InChI=1S/C22H19N3O3/c1-15-8-9-20-19(10-15)17(13-25(20)14-21(26)27)11-16(12-23)22(28)24(2)18-6-4-3-5-7-18/h3-11,13H,14H2,1-2H3,(H,26,27)/b16-11+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#C/C(=C\c1cn(c2c1cc(C)cc2)CC(=O)O)/C(=O)N(c1ccccc1)C
Number of atoms46
Net Charge-1
Forcefieldmultiple
Molecule ID2022588
ChEMBL ID 2391528
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time7:52:06 (hh:mm:ss)

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