Molecule

ID:75220

General Information
Structure
MolImage
Molecular Formula
C₈H₆Br₂O₂
Molecular Mass
293.94004
Exact Mass
291.87345343
Charge
0
InChI
InChI=1S/C8H6Br2O2/c1-4-6(9)2-5(8(11)12)3-7(4)10/h2-3H,1H3,(H,11,12)
InChIKey
SJCBUASMFSRONS-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Br)c(c(c1)Br)C
Isomeric Smiles
Brc1c(c(cc(c1)C(=O)O)Br)C
Calculated Properties
JChem
Acid pKa
4.0177965
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1893523
LogD (pH = 7.4)
0.5329821
Log P
3.6817553
Molar Refractivity
53.601
Polarizability
20.442047
Polar Surface Area
37.3
Rotatable Bonds
1
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