(4S)-4-Amino-1-cyclopentene-1-carboxylicacid | C6H9NO2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JIZB
FormulaC6H9NO2
IUPAC InChI Key
CVVDYLXTNDBWJC-YFKPBYRVSA-N
IUPAC InChI
InChI=1S/C6H9NO2/c7-5-2-1-4(3-5)6(8)9/h1,5H,2-3,7H2,(H,8,9)/t5-/m0/s1
IUPAC Name
Common Name(4S)-4-Amino-1-cyclopentene-1-carboxylicacid
Canonical SMILES (Daylight)
N[C@@H]1CC(=CC1)C(=O)O
Number of atoms18
Net Charge0
Forcefieldmultiple
Molecule ID44711
ChemSpider ID23218565
ChEMBL ID 355921
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time17 days, 1:33:24 (hh:mm:ss)

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