C19H15N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JOTL
FormulaC19H15N3O6
IUPAC InChI Key
NHARXLUIFBLFOG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N3O6/c23-21(24)16-4-8-18(9-5-16)27-12-14-2-1-3-15(20-14)13-28-19-10-6-17(7-11-19)22(25)26/h1-11H,12-13H2,(H,23,24)(H,25,26)
IUPAC Name
2,6-bis[(4-nitrophenoxy)methyl]pyridine
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)c1ccc(cc1)OCC1=[N]=[C](=CC=C1)COc1ccc(cc1)[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1727310
ChEMBL ID 1495978
Visibility Public
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1H NMR Spectrum

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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 Time22:18:05 (hh:mm:ss)

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