C22H19NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)YF2B
FormulaC22H19NO4
IUPAC InChI Key
IWTLNJQKTZXKAR-SSRRSSPNSA-N
IUPAC InChI
InChI=1S/C22H19NO4/c24-22(25)20(15-16-7-3-1-4-8-16)27-19-13-11-18(12-14-19)21(23-26)17-9-5-2-6-10-17/h1-14,20,26H,15H2,(H,24,25)/b23-21+/t20-/m0/s1
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O/N=C(\c1ccccc1)/c1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1
Number of atoms46
Net Charge0
Forcefieldmultiple
Molecule ID1960749
ChEMBL ID 3397561
Visibility Public
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1H NMR Spectrum

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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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Current Processing StateCompleted
Total Processing Time1:38:06 (hh:mm:ss)

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