3-[(2-Fluorophenyl)amino]-2,4-pyridinedicarboxylicacid | C13H9FN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)CERW
FormulaC13H9FN2O4
IUPAC InChI Key
FWPUXXGZQHCNSO-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H10FN2O4/c14-8-3-1-2-4-9(8)16-10-7(12(17)18)5-6-15-11(10)13(19)20/h1-4,6,16H,5H2,(H,17,18)(H,19,20)
IUPAC Name
Common Name3-[(2-Fluorophenyl)amino]-2,4-pyridinedicarboxylicacid
Canonical SMILES (Daylight)
OC(=O)C1=CC=[N]=[C](=C1Nc1ccccc1F)C(=O)O
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151381
ChemSpider ID28488959
ChEMBL ID 1938896
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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time22:34:05 (hh:mm:ss)

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