N-(2-Hydroxy-5-nitrophenyl)-2-phenoxyacetamide | C14H12N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)O01N
FormulaC14H12N2O5
IUPAC InChI Key
FCXZRQZHXKOILC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H12N2O5/c17-13-7-6-10(16(19)20)8-12(13)15-14(18)9-21-11-4-2-1-3-5-11/h1-8,17H,9H2,(H,15,18)
IUPAC Name
N-(2-hydroxy-5-nitrophenyl)-2-(phenoxy)acetamide
Common NameN-(2-Hydroxy-5-nitrophenyl)-2-phenoxyacetamide
Canonical SMILES (Daylight)
O=C(Nc1cc(ccc1O)[N+](=O)[O-])COc1ccccc1
Number of atoms33
Net Charge0
Forcefieldmultiple
Molecule ID235607
ChemSpider ID2983783
ChEMBL ID 213733
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 Time34 days, 22:59:59 (hh:mm:ss)

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