4-((E)-[(4-Methylphenyl)imino]methyl)phenol | C14H13NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)7L0H
FormulaC14H13NO
IUPAC InChI Key
LXUWDLKAQOFUGU-XNTDXEJSSA-N
IUPAC InChI
InChI=1S/C14H13NO/c1-11-2-6-13(7-3-11)15-10-12-4-8-14(16)9-5-12/h2-10,16H,1H3/b15-10+
IUPAC Name
Common Name4-((E)-[(4-Methylphenyl)imino]methyl)phenol
Canonical SMILES (Daylight)
Cc1ccc(cc1)/N=C/c1ccc(cc1)O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID152460
ChemSpider ID12624759
ChEMBL ID 2064682
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 Time2 days, 10:22:43 (hh:mm:ss)

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