C24H15ClNO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JKOS
FormulaC24H15ClNO2
IUPAC InChI Key
MHTXYBXZJXBFLW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H17ClNO2/c25-21-12-10-19(11-13-21)23-15-20(24(27)28)14-22(26-23)18-8-6-17(7-9-18)16-4-2-1-3-5-16/h1-13,15H,14H2,(H,27,28)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)C1=[N]=C(CC(=C1)C(=O)O)c1ccc(cc1)c1ccccc1
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1769295
ChEMBL ID 46202
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time3:34:22 (hh:mm:ss)

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