3-(4-bromophenyl)-5,7-dihydroxy-4H-chromen-4-one

• ChemBase ID: 182615
• Molecular Formular: C15H9BrO4
• Molecular Mass: 333.13356
• Monoisotopic Mass: 331.96842077
• SMILES: c1(=O)c2c(occ1c1ccc(cc1)Br)cc(cc2O)O
• Canonical SMILES: Oc1cc(O)c2c(c1)occ(c2=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H9BrO4/c16-9-3-1-8(2-4-9)11-7-20-13-6-10(17)5-12(18)14(13)15(11)19/h1-7,17-18H
• InChIKey: TWOWQJIYFREVJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5,7-dihydroxy-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-bromophenyl)-5,7-dihydroxychromen-4-one

Database IDs

• PubChem SID: 164238525
• PubChem CID: 5408021

CALCULATED PROPERTIES

• Acid pKa: 6.6081924
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.1168313
• LogD (pH = 7.4): 3.3065114
• Log P: 4.1491904
• Molar Refractivity: 77.3248 cm^3
• Polarizability: 29.316431 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds