C8H8O3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)N40Q
FormulaC8H8O3
IUPAC InChI Key
IADQVXRMSNIUEL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H8O3/c9-4-3-6-1-2-7(10)8(11)5-6/h1-2,4-5,10-11H,3H2
IUPAC Name
2-(3,4-dihydroxyphenyl)acetaldehyde
Common Name
Canonical SMILES (Daylight)
O=CCc1ccc(c(c1)O)O
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID1676768
Visibility Public
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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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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 Time1:22:03 (hh:mm:ss)

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