4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol

• ChemBase ID: 5146
• Molecular Formular: C13H8BrNO4
• Molecular Mass: 322.11092
• Monoisotopic Mass: 320.96366974
• SMILES: c1cc2c(cc1O)onc2c1cc(c(cc1O)O)Br
• Canonical SMILES: Oc1ccc2c(c1)onc2c1cc(Br)c(cc1O)O
• InChI: InChI=1S/C13H8BrNO4/c14-9-4-8(10(17)5-11(9)18)13-7-2-1-6(16)3-12(7)19-15-13/h1-5,16-18H
• InChIKey: LZACPHWPRDKUPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
• IUPAC Traditional name: 4-bromo-6-(6-hydroxy-1,2-benzoxazol-3-yl)benzene-1,3-diol
• Synonyms: 4-bromo-6-(6-hydroxy-1,2-benzisoxazol-3-yl)benzene-1,3-diol

Database IDs

• PubChem SID: 160968576; 99443973
• PubChem CID: 10403821

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.437472
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.242849
• LogD (pH = 7.4): 2.956244
• Log P: 3.2478015
• Molar Refractivity: 72.1574 cm^3
• Polarizability: 29.35861 Å^3
• Polar Surface Area: 86.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.23
• LOG S: -2.85
• Solubility (Water): 4.53e-01 g/l

DETAILS

DrugBank - DB07502

Drug information: experimental