C12H7BN2O4 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2QFN
FormulaC12H7BN2O4
IUPAC InChI Key
HVCZCRJEDQCFET-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C12H11BN2O4/c13-8-3-1-7(2-4-8)6-15-10(12(18)19)5-9(14-15)11(16)17/h1-5H,6,13H2,(H,16,17)(H,18,19)
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Bc1ccc(cc1)Cn1nc(cc1C(=O)O)C(=O)O
Number of atoms26
Net Charge-2
Forcefieldmultiple
Molecule ID1249880
Visibility Public
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Format

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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 Time3:40:50 (hh:mm:ss)

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