C24H17N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8PIK
FormulaC24H17N3O6
IUPAC InChI Key
MEYNTMRBVBMJRN-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C24H17N3O6/c28-13-7-9-1-4-26-19(9)17(22(13)31)16-11-3-6-27-20(11)18(24(33)23(16)32)15-10-2-5-25-12(10)8-14(29)21(15)30/h1-8,25-33H
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Oc1c(O)cc2c(c1c1c(O)c(O)c(c3c1cc[nH]3)c1c(O)c(O)cc3c1cc[nH]3)[nH]cc2
Number of atoms50
Net Charge0
Forcefieldmultiple
Molecule ID1824544
Visibility Public
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NMR Parameters

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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time5:16:05 (hh:mm:ss)

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