C9H11O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)S0LE
FormulaC9H11O2
IUPAC InChI Key
ZSYWUFVACVUMCK-AXMZGBSTSA-N
IUPAC InChI
InChI=1S/C9H12O2/c10-9(11)8-6-2-4-1-5(6)3-7(4)8/h4-8H,1-3H2,(H,10,11)/t4-,5-,6-,7-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
OC(=O)[C@@H]1[C@H]2C[C@H]3[C@@H]1C[C@@H]2C3
Number of atoms22
Net Charge-1
Forcefieldmultiple
Molecule ID78727
ChEMBL ID 2006665
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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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 Time3:08:27 (hh:mm:ss)

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