C8H13N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)GF8N
FormulaC8H13N2O
IUPAC InChI Key
UPZXWEADZFZTSB-YFKPBYRVSA-N
IUPAC InChI
InChI=1S/C8H13N2O/c1-4-5(2)8(9)10-6(3)7(4)11/h5,11H,9H2,1-3H3/t5-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CC1=C(O)C(=[N]=C([C@H]1C)N)C
Number of atoms24
Net Charge1
Forcefieldmultiple
Molecule ID78430
ChEMBL ID 3237474
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:07:20 (hh:mm:ss)

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