(2S)-2,3-Dichloro-1-propanol | C3H6Cl2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9D4W
FormulaC3H6Cl2O
IUPAC InChI Key
ZXCYIJGIGSDJQQ-GSVOUGTGSA-N
IUPAC InChI
InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2/t3-/m1/s1
IUPAC Name
(2S)-2,3-DICHLOROPROPAN-1-OL
Common Name(2S)-2,3-Dichloro-1-propanol
Canonical SMILES (Daylight)
OC[C@@H](CCl)Cl
Number of atoms12
Net Charge0
Forcefieldmultiple
Molecule ID37810
ChemSpider ID5290463
ChEMBL ID 1538584
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:13:17 (hh:mm:ss)

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