(2E)-3-[4-(3-Chloro-4-hydroxybenzyl)phenyl]-N-hydroxyacrylamide | C16H14ClNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)D88I
FormulaC16H14ClNO3
IUPAC InChI Key
OLOVJGWRHRKWOP-SOFGYWHQSA-N
IUPAC InChI
InChI=1S/C16H14ClNO3/c17-14-10-13(5-7-15(14)19)9-12-3-1-11(2-4-12)6-8-16(20)18-21/h1-8,10,19,21H,9H2,(H,18,20)/b8-6+
IUPAC Name
Common Name(2E)-3-[4-(3-Chloro-4-hydroxybenzyl)phenyl]-N-hydroxyacrylamide
Canonical SMILES (Daylight)
ONC(=O)/C=C/c1ccc(cc1)Cc1ccc(c(c1)Cl)O
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID338965
ChemSpider ID31120063
ChEMBL ID 2235252
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time1 day, 13:42:37 (hh:mm:ss)

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