C15H21N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HAJ5
FormulaC15H21N3O4
IUPAC InChI Key
UUTMVRCDGSDCKT-JASJWYONSA-N
IUPAC InChI
InChI=1S/C15H22N3O4/c1-4-8-12(15(19)22-5-2)11(3)16-17-13-9-6-7-10-14(13)18(20)21/h6-7,9-10,12,17H,4-5,8H2,1-3H3,(H,20,21)/b16-11+/t12-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCC[C@H](C(=O)OCC)/C(=N/Nc1ccccc1[N+](=O)[O-])/C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713843
ChEMBL ID 582467
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 Time2:24:17 (hh:mm:ss)

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