C18H21N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)5GRY
FormulaC18H21N3O4
IUPAC InChI Key
XZMYMNCJRWQMEQ-INIZCTEOSA-N
IUPAC InChI
InChI=1S/C18H22N3O4/c1-4-20(5-2)18(22)16(14-9-7-6-8-10-14)25-15-12-11-13(3)19-17(15)21(23)24/h6-12,16H,4-5H2,1-3H3,(H,23,24)/t16-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C(=O)[C@H](c1ccccc1)OC1=CC=[C](=[N]=C1[N+](=O)[O-])C)CC
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1937067
ChEMBL ID 1549335
Visibility Public
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NMR Parameters

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 Time2:35:38 (hh:mm:ss)

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