biphenol | C12H10O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CZ7X
FormulaC12H10O2
IUPAC InChI Key
IMHDGJOMLMDPJN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H10O2/c13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)14/h1-8,13-14H
IUPAC Name
2-(2-hydroxyphenyl)phenol
Common Namebiphenol
Canonical SMILES (Daylight)
Oc1ccccc1c1ccccc1O
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID31811
ChemSpider ID14959
ChEMBL ID 183874
PDB hetId 5VL
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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 Time12:52:16 (hh:mm:ss)

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