R-(-)-Phenylephrine | C9H13NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3KHL
FormulaC9H13NO2
IUPAC InChI Key
SONNWYBIRXJNDC-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1
IUPAC Name
3-[(1R)-1-hydroxy-2-methylaminoethyl]phenol
Common NameR-(-)-Phenylephrine
Canonical SMILES (Daylight)
CNC[C@@H](c1cccc(c1)O)O
Number of atoms25
Net Charge0
Forcefieldmultiple
Molecule ID72040
ChemSpider ID5818
ChEMBL ID 31457
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time11 days, 11:58:43 (hh:mm:ss)

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