2'-Hydroxy-3-phenylpropiophenone | C15H14O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)FP1X
FormulaC15H14O2
IUPAC InChI Key
JCPGMXJLFWGRMZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H14O2/c16-14-9-5-4-8-13(14)15(17)11-10-12-6-2-1-3-7-12/h1-9,16H,10-11H2
IUPAC Name
1-(2-Hydroxyphenyl)-3-phenylpropan-1-one
Common Name2'-Hydroxy-3-phenylpropiophenone
Canonical SMILES (Daylight)
O=C(c1ccccc1O)CCc1ccccc1
Number of atoms31
Net Charge0
Forcefieldmultiple
Molecule ID181598
ChemSpider ID69498
ChEMBL ID 490143
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time19 days, 22:16:14 (hh:mm:ss)

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