2-Hydroxy-1,6-naphthalenedicarboxylicacid | C12H6O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)29OH
FormulaC12H6O5
IUPAC InChI Key
SDHLABNDOVTDSA-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H8O5/c13-9-4-2-6-5-7(11(14)15)1-3-8(6)10(9)12(16)17/h1-5,13H,(H,14,15)(H,16,17)
IUPAC Name
2-hydroxynaphthalene-1,6-dicarboxylic acid
Common Name2-Hydroxy-1,6-naphthalenedicarboxylicacid
Canonical SMILES (Daylight)
OC(=O)c1ccc2c(c1)ccc(c2C(=O)O)O
Number of atoms23
Net Charge-2
Forcefieldmultiple
Molecule ID73081
ChemSpider ID9163311
ChEMBL ID 99971
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 Time1 day, 0:42:52 (hh:mm:ss)

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