C19H17N3O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)T2FB
FormulaC19H17N3O4
IUPAC InChI Key
VLSWLVMSDKHDOK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H17N3O4/c1-11(2)22-19(24)14-6-4-3-5-13(14)17(21-22)18(23)20-12-7-8-15-16(9-12)26-10-25-15/h3-9,11H,10H2,1-2H3,(H,20,23)
IUPAC Name
N-(1,3-benzodioxol-5-yl)-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
Common Name
Canonical SMILES (Daylight)
O=C(c1nn(C(C)C)c(=O)c2c1cccc2)Nc1ccc2c(c1)OCO2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1734341
ChEMBL ID 1703210
Visibility Public
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NMR Parameters

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 Time2:58:20 (hh:mm:ss)

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