C23H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TMXZ
FormulaC23H17N3O4
IUPAC InChI Key
YQXBQSNSYGIVPC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C23H17N3O4/c24-14-15-8-10-17(11-9-15)22(29)26-20-7-2-1-6-19(20)23(30)25-18-5-3-4-16(12-18)13-21(27)28/h1-12H,13H2,(H,25,30)(H,26,29)(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
N#Cc1ccc(cc1)C(=O)Nc1ccccc1C(=O)Nc1cccc(c1)CC(=O)O
Number of atoms47
Net Charge0
Forcefieldmultiple
Molecule ID2028368
ChEMBL ID 3393184
Visibility Public
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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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:15:44 (hh:mm:ss)

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