C13H11NO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)0RO3
FormulaC13H11NO3
IUPAC InChI Key
OWNYBXWDIRUVOW-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C13H12NO3/c1-17-12-3-2-10(11(8-15)13(12)16)9-4-6-14-7-5-9/h2-4,6-8,16H,5H2,1H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
O=Cc1c(ccc(c1O)OC)C1=CC=[N]=[CH]=C1
Number of atoms28
Net Charge0
Forcefieldmultiple
Molecule ID139469
ChEMBL ID 3660368
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

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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 Time11:36:57 (hh:mm:ss)

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