2,7-Naphthalenediol | C10H8O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F100
FormulaC10H8O2
IUPAC InChI Key
DFQICHCWIIJABH-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H8O2/c11-9-3-1-7-2-4-10(12)6-8(7)5-9/h1-6,11-12H
IUPAC Name
Naphthalene-2,7-diol
Common Name2,7-Naphthalenediol
Canonical SMILES (Daylight)
Oc1ccc2c(c1)cc(cc2)O
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID331
ChemSpider ID10919
ChEMBL ID 205165
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Topology History

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 Time7:20:14 (hh:mm:ss)

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