C19H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)H725
FormulaC19H18N2O4
IUPAC InChI Key
CXRNTHYDCWARFR-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H18N2O4/c1-23-15-9-13(10-16(24-2)18(15)25-3)17-19(22)20-11-14(21-17)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,20,22)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc(cc(c1OC)OC)C1=[N]=[C](=CNC1=O)c1ccccc1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1755187
ChEMBL ID 3359000
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time2:08:24 (hh:mm:ss)

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