Molecule

ID:45226

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Br₂O₃
Molecular Mass
359.99812
Exact Mass
357.88401812
Charge
0
InChI
InChI=1S/C12H8Br2O3/c1-17-12(16)10-8-3-2-7(13)4-6(8)5-9(14)11(10)15/h2-5,15H,1H3
InChIKey
JNSBMLKNHKAHHS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(O)c(Br)cc2c1ccc(c2)Br
Isomeric Smiles
c1(c2c(cc(c1O)Br)cc(cc2)Br)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.196657
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.849275
LogD (pH = 7.4)
4.7864203
Log P
4.8501396
Molar Refractivity
71.76
Polarizability
28.57998
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation