C19H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)WX6W
FormulaC19H17N3O4
IUPAC InChI Key
ABYPBQOQDABUFZ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N3O4/c23-13-4-5-14(24)18-17(13)15(25)11-12(19(18)26)21-7-9-22(10-8-21)16-3-1-2-6-20-16/h1-6,11,25-26H,7-10H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=C1C=CC(=O)c2c1c(O)c(cc2O)N1CCN(CC1)[C]1=CC=CC=[N]=1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734342
ChEMBL ID 1703229
Visibility Public
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1H NMR Spectrum

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Processing Information

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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 Time5:08:22 (hh:mm:ss)

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