C14H7ClF3NO5 | MD Topology | NMR | X-Ray

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Molecule Information

Molecule Typeheteromolecule
Residue Name (RNME)1U66
FormulaC14H7ClF3NO5
IUPAC InChI Key
NUFNQYOELLVIPL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21)
IUPAC Name
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid
Common Name
Canonical SMILES (Daylight)
Clc1cc(ccc1Oc1ccc(c(c1)C(=O)O)N(=O)=O)C(F)(F)F
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID714704
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 Time5:34:06 (hh:mm:ss)

Other conformers for this molecule (1-2 of 2)

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Compare All Topologies (2)RMSD Matrix (2)

Molid  Formula  Iupac  Atoms  Charge  Curation  Δ Qm Optimized Energy
(kJ.mol-1) >
Compare 
714705 C14H7ClF3NO5 5-[2-chloro-4-(trifl ... 31 0 ATB 0.000 Compare with
714704 C14H7ClF3NO5 5-[2-chloro-4-(trifl ... 31 0 ATB 0.000 Compare with
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Similar compounds (1-3 of 3)

Molid > Formula  Iupac  Atoms  Charge  Curation 
10896 C14H6ClF3NO5 5-[2-chloro-4-(trifl ... 30 -1 ATB
582328 C14H6ClF3NO5 5-[2-chloro-4-(trifl ... 30 -1 ATB
714705 C14H7ClF3NO5 5-[2-chloro-4-(trifl ... 31 0 ATB
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