C22H13N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)1ZKM
FormulaC22H13N3O5
IUPAC InChI Key
MEEKERWGIBLPPR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C22H14N3O5/c26-21(19-10-11-20(29-19)25(27)28)23-14-8-9-18-17(12-14)24-22(30-18)16-7-3-5-13-4-1-2-6-15(13)16/h1-12H,(H,23,26)(H,27,28)
IUPAC Name
N-(2-naphthalen-1-yl-1,3-benzoxazol-5-yl)-5-nitrofuran-2-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(c1ccc(o1)[N+](=O)[O-])NC1=CC=C2[C](=C1)=[N]=C(O2)c1cccc2c1cccc2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713813
ChEMBL ID 601152
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time5:56:00 (hh:mm:ss)

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