4-{(2E)-2-[4-(Trifluoromethyl)benzylidene]hydrazinobenzoicacid | C15H11F3N2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SB5U
FormulaC15H11F3N2O2
IUPAC InChI Key
LSYTXSVHHDVOFU-DJKKODMXSA-N
IUPAC InChI
InChI=1S/C15H11F3N2O2/c16-15(17,18)12-5-1-10(2-6-12)9-19-20-13-7-3-11(4-8-13)14(21)22/h1-9,20H,(H,21,22)/b19-9+
IUPAC Name
4-[(2E)-2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzoic acid 4-[2-[[4-(trifluoromethyl)phenyl]methylidene]hydrazinyl]benzoic acid
Common Name4-{(2E)-2-[4-(Trifluoromethyl)benzylidene]hydrazinobenzoicacid
Canonical SMILES (Daylight)
OC(=O)c1ccc(cc1)N/N=C/c1ccc(cc1)C(F)(F)F
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID260129
ChemSpider ID22920081
ChEMBL ID 3302777
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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Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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