C19H15N3O6 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)L80A
FormulaC19H15N3O6
IUPAC InChI Key
VKTJNYOGRNYMQC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H15N3O6/c1-11-7-17(23)27-15-8-12(4-5-14(11)15)26-10-16-21-19(28-22-16)18(24)20-9-13-3-2-6-25-13/h2-8H,9-10H2,1H3,(H,20,24)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=c1cc(C)c2c(o1)cc(cc2)OC[C]1=NOC(=[N]=1)C(=O)NCc1ccco1
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID613293
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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 Time8:15:07 (hh:mm:ss)

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