C15H21N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)OXT9
FormulaC15H21N3O4
IUPAC InChI Key
ZAMVCFKQKSDSHW-LBPRGKRZSA-N
IUPAC InChI
InChI=1S/C15H22N3O4/c1-12(13-2-4-14(5-3-13)18(20)21)15(19)16-6-7-17-8-10-22-11-9-17/h2-5,12H,6-11H2,1H3,(H,16,19)(H,20,21)/t12-/m0/s1
IUPAC Name
(2S)-N-(2-morpholin-4-ylethyl)-2-(4-nitrophenyl)propanamide
Common Name
Canonical SMILES (Daylight)
C[C@@H](c1ccc(cc1)[N+](=O)[O-])C(=O)NCCN1CCOCC1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719507
ChEMBL ID 1331667
Visibility Public
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NMR Parameters

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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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time1:42:25 (hh:mm:ss)

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