4-[(4-Aminophenyl)ethynyl]phenol | C14H11NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)X1RX
FormulaC14H11NO
IUPAC InChI Key
UEXPTYYZDKMACI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H11NO/c15-13-7-3-11(4-8-13)1-2-12-5-9-14(16)10-6-12/h3-10,16H,15H2
IUPAC Name
Common Name4-[(4-Aminophenyl)ethynyl]phenol
Canonical SMILES (Daylight)
Nc1ccc(cc1)C#Cc1ccc(cc1)O
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID115921
ChemSpider ID23283054
ChEMBL ID 373548
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:25:34 (hh:mm:ss)

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