Molecule
ID:50729
General Information
Molecular Formula
C₈H₆BrIO₃
Molecular Mass
356.93991
Exact Mass
355.85450405
Charge
0
InChI
InChI=1S/C8H6BrIO3/c1-13-7-5(8(11)12)2-4(9)3-6(7)10/h2-3H,1H3,(H,11,12)
InChIKey
KEQKAEQOVTURLS-UHFFFAOYSA-N
Canonic Smiles
COc1c(I)cc(cc1C(=O)O)Br
Isomeric Smiles
c1(c(c(cc(c1)Br)I)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.4358315
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1175823
LogD (pH = 7.4)
-0.22272173
Log P
3.1708546
Molar Refractivity
60.7627
Polarizability
23.695566
Polar Surface Area
46.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...