(1S)-1-Phenyl-2-propen-1-ol | C9H10O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QJDM
FormulaC9H10O
IUPAC InChI Key
MHHJQVRGRPHIMR-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C9H10O/c1-2-9(10)8-6-4-3-5-7-8/h2-7,9-10H,1H2/t9-/m0/s1
IUPAC Name
Common Name(1S)-1-Phenyl-2-propen-1-ol
Canonical SMILES (Daylight)
C=C[C@@H](c1ccccc1)O
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID48626
ChemSpider ID8373220
ChEMBL ID 325573
Visibility Public
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Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:28:49 (hh:mm:ss)

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