Molecule

ID:59292

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Br₄O₄
Molecular Mass
533.78964
Exact Mass
529.69995667
Charge
0
InChI
InChI=1S/C12H6Br4O4/c13-5-1-3(9(17)7(15)11(5)19)4-2-6(14)12(20)8(16)10(4)18/h1-2,17-20H
InChIKey
OCOSYMCDPNAWPA-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(c(c(c1O)Br)O)c1cc(Br)c(c(c1O)Br)O
Isomeric Smiles
c1(c(c(c(cc1Br)c1cc(c(c(c1O)Br)O)Br)O)Br)O
Calculated Properties
JChem
Acid pKa
6.35434
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
5.4232306
LogD (pH = 7.4)
3.8578718
Log P
5.4812202
Molar Refractivity
89.609
Polarizability
35.774227
Polar Surface Area
80.92
Rotatable Bonds
1
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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