C16H21Cl2N3O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)38EA
FormulaC16H21Cl2N3O
IUPAC InChI Key
QQOOAPUKIDHWGM-NSHDSACASA-N
IUPAC InChI
InChI=1S/C16H21Cl2N3O/c1-3-21(4-2)10-11(22)9-20-14-7-8-19-16-13(18)6-5-12(17)15(14)16/h5-8,11,20,22H,3-4,9-10H2,1-2H3/t11-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCN(C[C@H](CNC1=CC=[N]=[C]2=C(C=CC(=C12)Cl)Cl)O)CC
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734387
ChEMBL ID 1704240
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 Time2:03:56 (hh:mm:ss)

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