C16H19N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeamino acid
Residue Name (RNME)PKRT
FormulaC16H19N3O4
IUPAC InChI Key
NAPJLRVVLIOWCL-XPTSAGLGSA-N
IUPAC InChI
InChI=1S/C16H19N3O4/c1-9(18-10(2)20)15(21)19-14(16(22)23)7-11-8-17-13-6-4-3-5-12(11)13/h3-6,8-9,14,17H,7H2,1-2H3,(H,18,20)(H,19,21)(H,22,23)/t9-,14-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C
Number of atoms42
Net Charge0
Forcefieldmultiple
Molecule ID698793
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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Data

Current Processing StateCompleted
Total Processing Time10:28:51 (hh:mm:ss)

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