(2S)-3-(3-Bromo-4-hydroxyphenyl)-2,5-dimethyl-2H-1,4-benzoxazin-7-ol | C16H14BrNO3 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)Y2YK
FormulaC16H14BrNO3
IUPAC InChI Key
BLFKQPMMMVSNLX-GKAPJAKFSA-N
IUPAC InChI
InChI=1S/C16H15BrNO3/c1-8-5-11(19)7-14-15(8)18-16(9(2)21-14)10-3-4-13(20)12(17)6-10/h3-9,19-20H,1-2H3/t8?,9-/m0/s1
IUPAC Name
Common Name(2S)-3-(3-Bromo-4-hydroxyphenyl)-2,5-dimethyl-2H-1,4-benzoxazin-7-ol
Canonical SMILES (Daylight)
C[C@H]1C2=[N]=C([C@@H](OC2=CC(=C1)O)C)c1cc(c(cc1)O)Br
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID307177
ChemSpider ID62371012
ChEMBL ID 77620
Visibility Public
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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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1 day, 21:14:50 (hh:mm:ss)

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