C24H17Cl2N2O2 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)Z1SO
FormulaC24H17Cl2N2O2
IUPAC InChI Key
CDUVBACQQSFJNX-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H19Cl2N2O2/c1-14-5-3-7-17(11-14)23-27-21(24(29)30)22(16-6-4-8-18(25)12-16)28(23)20-13-19(26)10-9-15(20)2/h3-13,22H,1-2H3,(H,29,30)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1cccc(c1)[C@H]1C(=[N]=C(N1c1cc(Cl)ccc1C)c1cccc(c1)C)C(=O)O
Number of atoms47
Net Charge-1
Forcefieldmultiple
Molecule ID714707
Tautomer Group IDNone
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:28:06 (hh:mm:ss)

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