C19H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SQSY
FormulaC19H17N3O4
IUPAC InChI Key
VXOPKODTVDTKHL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N3O4/c1-11-6-5-7-12(10-11)17(24)20-21-18(25)15-16(23)13-8-3-4-9-14(13)22(2)19(15)26/h3-10,23H,1-2H3,(H,20,24)(H,21,25)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Cc1cccc(c1)C(=O)NNC(=O)c1c(O)c2ccccc2n(c1=O)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719514
ChEMBL ID 1331770
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time3:48:05 (hh:mm:ss)

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