C17H19N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XZ1U
FormulaC17H19N3O4
IUPAC InChI Key
OPABIUQORCAOLJ-HNNXBMFYSA-N
IUPAC InChI
InChI=1S/C17H20N3O4/c1-17(2)8-12-14(13(21)9-17)15(18-16(22)19(12)3)10-6-4-5-7-11(10)20(23)24/h4-7,15H,8-9H2,1-3H3,(H,18,22)(H,23,24)/t15-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CN1C(=O)N[C@H](C2=C1CC(C)(C)CC2=O)c1ccccc1[N+](=O)[O-]
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734359
ChEMBL ID 1703735
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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:56:01 (hh:mm:ss)

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