Molecule

ID:59366

General Information
Structure
Molecular Formula
C₈H₆Br₂O₃
Molecular Mass
309.93944
Exact Mass
307.86836805
Charge
0
InChI
InChI=1S/C8H6Br2O3/c1-13-8(12)5-2-4(9)3-6(10)7(5)11/h2-3,11H,1H3
InChIKey
KISQISIKTRRMOX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(Br)cc(c1O)Br
Isomeric Smiles
c1(cc(c(c(c1)C(=O)OC)O)Br)Br
Calculated Properties
JChem
Acid pKa
7.952151
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8591459
LogD (pH = 7.4)
3.7544003
Log P
3.8606627
Molar Refractivity
55.3098
Polarizability
21.456339
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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