N-(1,3-Dihydroxy-2-propanyl)benzamide | C10H13NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)MFR0
FormulaC10H13NO3
IUPAC InChI Key
HPJXHEKSMWBVRG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C10H13NO3/c12-6-9(7-13)11-10(14)8-4-2-1-3-5-8/h1-5,9,12-13H,6-7H2,(H,11,14)
IUPAC Name
N-(1,3-dihydroxypropan-2-yl)benzamide
Common NameN-(1,3-Dihydroxy-2-propanyl)benzamide
Canonical SMILES (Daylight)
OCC(NC(=O)c1ccccc1)CO
Number of atoms27
Net Charge0
Forcefieldmultiple
Molecule ID116132
ChemSpider ID3464248
ChEMBL ID 396651
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time10:13:21 (hh:mm:ss)

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