C20H18NO4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)8EZL
FormulaC20H18NO4
IUPAC InChI Key
BVDICSMRGRBKKK-HEHNFIMWSA-N
IUPAC InChI
InChI=1S/C20H19NO4/c1-13-3-8-18-16(11-13)17(21-10-9-20(22)23)12-19(25-18)14-4-6-15(24-2)7-5-14/h3-8,11-12H,9-10H2,1-2H3,(H,22,23)/b21-17+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccc(cc1)c1c/c(=N\CCC(=O)O)/c2c(o1)ccc(c2)C
Number of atoms43
Net Charge-1
Forcefieldmultiple
Molecule ID1825960
ChEMBL ID 3301864
Visibility Public
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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
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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time3:12:05 (hh:mm:ss)

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