3,5,7-tribromo-2-hydroxycyclohepta-2,4,6-trien-1-one

• ChemBase ID: 189678
• Molecular Formular: C7H3Br3O2
• Molecular Mass: 358.80952
• Monoisotopic Mass: 355.76831534
• SMILES: c1(c(=O)c(cc(cc1Br)Br)Br)O
• Canonical SMILES: Brc1cc(Br)c(=O)c(c(c1)Br)O
• InChI: InChI=1S/C7H3Br3O2/c8-3-1-4(9)6(11)7(12)5(10)2-3/h1-2H,(H,11,12)
• InChIKey: LOZICHMYQGIQQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5,7-tribromo-2-hydroxycyclohepta-2,4,6-trien-1-one
• IUPAC Traditional name: 3,5,7-tribromo-2-hydroxycyclohepta-2,4,6-trien-1-one

Database IDs

• PubChem SID: 164245588
• PubChem CID: 632205

CALCULATED PROPERTIES

• Acid pKa: 8.110659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2585368
• LogD (pH = 7.4): 3.1823697
• Log P: 3.2595997
• Molar Refractivity: 60.7967 cm^3
• Polarizability: 21.940865 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds