(1S)-1-Amino-4-indanol | C9H12NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0MAK
FormulaC9H12NO
IUPAC InChI Key
QYRSSMCDYPVIRH-QMMMGPOBSA-N
IUPAC InChI
InChI=1S/C9H12NO/c10-8-5-4-7-6(8)2-1-3-9(7)11/h1-3,8,11H,4-5H2,10H3/t8-/m0/s1
IUPAC Name
Common Name(1S)-1-Amino-4-indanol
Canonical SMILES (Daylight)
[NH3][C@H]1CCc2c1cccc2O
Number of atoms23
Net Charge1
Forcefieldmultiple
Molecule ID82278
ChemSpider ID21107876
ChEMBL ID 1189921
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

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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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Current Processing StateCompleted
Total Processing Time16:48:08 (hh:mm:ss)

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