C20H18N2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)M4ZG
FormulaC20H18N2O4
IUPAC InChI Key
YXEWKTWUMCMSNF-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C20H18N2O4/c1-25-16-9-14-15(10-17(16)26-2)22-19-18(14)13(7-8-21-20(19)24)11-3-5-12(23)6-4-11/h3-7,9-10,22-23H,8H2,1-2H3,(H,21,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
COc1cc2c(cc1OC)[nH]c1c2C(=CCNC1=O)c1ccc(cc1)O
Number of atoms44
Net Charge0
Forcefieldmultiple
Molecule ID1781283
ChEMBL ID 461549
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time4:44:03 (hh:mm:ss)

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