N-Ethyl-4-hydroxybenzamide | C9H11NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)KKHS
FormulaC9H11NO2
IUPAC InChI Key
PSNFPNSAOIJCQI-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C9H11NO2/c1-2-10-9(12)7-3-5-8(11)6-4-7/h3-6,11H,2H2,1H3,(H,10,12)
IUPAC Name
N-ethyl-4-hydroxybenzamide
Common NameN-Ethyl-4-hydroxybenzamide
Canonical SMILES (Daylight)
CCNC(=O)c1ccc(cc1)O
Number of atoms23
Net Charge0
Forcefieldmultiple
Molecule ID60714
ChemSpider ID15390523
ChEMBL ID 235255
Visibility Public
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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 Time6 days, 9:27:01 (hh:mm:ss)

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