C19H18N2O5 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)C3DC
FormulaC19H18N2O5
IUPAC InChI Key
TUVUHBQXSZJFEJ-VQHVLOKHSA-N
IUPAC InChI
InChI=1S/C19H18N2O5/c1-24-15-5-3-2-4-13(15)7-9-18(22)20-21-19(23)14-6-8-16-17(12-14)26-11-10-25-16/h2-9,12H,10-11H2,1H3,(H,20,22)(H,21,23)/b9-7+
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1ccccc1/C=C/C(=O)NNC(=O)c1ccc2c(c1)OCCO2
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1825363
ChEMBL ID 3260235
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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Data

Current Processing StateCompleted
Total Processing Time3:34:40 (hh:mm:ss)

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