C10H18N5O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)XCXI
FormulaC10H18N5O2
IUPAC InChI Key
RVZZYXKNJSHCRH-XPUUQOCRSA-N
IUPAC InChI
InChI=1S/C10H19N5O2/c1-6(9(16)12-2)15-10(17)8(11)3-7-4-13-5-14-7/h5-6,8,13H,3-4H2,1-2,11H3,(H,12,16)(H,15,17)/t6-,8-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
C[C@@H](C(=O)NC)NC(=O)[C@@H]([NH3+])CC1=[N]=CNC1
Number of atoms35
Net Charge1
Forcefieldmultiple
Molecule ID1190215
Visibility Public
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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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Data

Current Processing StateCompleted
Total Processing Time5:24:11 (hh:mm:ss)

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