3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one

• ChemBase ID: 4881
• Molecular Formular: C15H9BrO3
• Molecular Mass: 317.13416
• Monoisotopic Mass: 315.97350615
• SMILES: c1(cc2c(cc1)C(=C(C2=O)c1ccc(cc1)O)Br)O
• Canonical SMILES: Oc1ccc(cc1)C1=C(Br)c2c(C1=O)cc(cc2)O
• InChI: InChI=1S/C15H9BrO3/c16-14-11-6-5-10(18)7-12(11)15(19)13(14)8-1-3-9(17)4-2-8/h1-7,17-18H
• InChIKey: DHPCBFMFERFZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)-1H-inden-1-one
• IUPAC Traditional name: 3-bromo-6-hydroxy-2-(4-hydroxyphenyl)inden-1-one
• Synonyms: 3-BROMO-6-HYDROXY-2-(4-HYDROXYPHENYL)-1H-INDEN-1-ONE

Database IDs

• PubChem SID: 160968313; 99443701
• PubChem CID: 10286462

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.454819
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.296329
• LogD (pH = 7.4): 3.2597404
• Log P: 3.2968078
• Molar Refractivity: 76.7671 cm^3
• Polarizability: 28.56774 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.1
• LOG S: -4.08
• Solubility (Water): 2.66e-02 g/l

DETAILS

DrugBank - DB07230

Drug information: experimental