Fluoresceinisothiocyanate | C21H11NO5S | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L4W6
FormulaC21H11NO5S
IUPAC InChI Key
IRZWHILMNSFEAF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C21H11NO5S/c23-12-2-5-15-18(8-12)27-19-9-13(24)3-6-16(19)20(15)14-4-1-11(22-10-28)7-17(14)21(25)26/h1-9,23H,(H,25,26)
IUPAC Name
Common NameFluoresceinisothiocyanate
Canonical SMILES (Daylight)
S=C=NC1=C[C@@H]([C@H](C=C1)c1c2CC=C(Cc2oc2c1ccc(=O)c2)O)C(=O)O
Number of atoms39
Net Charge0
Forcefieldmultiple
Molecule ID302584
ChemSpider ID227410
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2 days, 21:24:16 (hh:mm:ss)

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