C18H19N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)9E3T
FormulaC18H19N3O4
IUPAC InChI Key
KONOMRGWSRJJDQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C18H20N3O4/c1-3-19(4-2)8-9-20-17(22)14-7-5-6-12-10-13(21(24)25)11-15(16(12)14)18(20)23/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,24,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(CCn1c(=O)c2cc(cc3c2c(c1=O)ccc3)[N+](=O)[O-])CC
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1769059
ChEMBL ID 46772
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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Current Processing StateCompleted
Total Processing Time3:16:23 (hh:mm:ss)

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