C17H19N3O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)F4J3
FormulaC17H19N3O5
IUPAC InChI Key
KBZJHRUHCZMPOE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H20N3O5/c1-17(2,3)19-8-11(16(22)23)15(21)10-6-14(20(24)25)12(7-13(10)19)18-9-4-5-9/h6-9,18H,4-5H2,1-3H3,(H,22,23)(H,24,25)
IUPAC Name
1-tert-butyl-7-(cyclopropylamino)-6-nitro-4-oxoquinoline-3-carboxylic acid
Common Name
Canonical SMILES (Daylight)
[O-][N+](=O)c1cc2c(cc1NC1CC1)n(cc(c2=O)C(=O)O)C(C)(C)C
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769062
ChEMBL ID 42543
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 Time3:38:02 (hh:mm:ss)

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