Molecule

ID:93403

General Information
Structure
MolImage
Molecular Formula
C₈H₅Br₂FO₂
Molecular Mass
311.9305032
Exact Mass
309.86403162
Charge
0
InChI
InChI=1S/C8H5Br2FO2/c9-4-1-6(10)5(3-8(12)13)7(11)2-4/h1-2H,3H2,(H,12,13)
InChIKey
ZPUWMXUHTJCTNT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(F)cc(cc1Br)Br
Isomeric Smiles
Brc1c(c(cc(c1)Br)F)CC(=O)O
Calculated Properties
JChem
Acid pKa
2.2888198
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.25016883
LogD (pH = 7.4)
-0.22703801
Log P
3.2912014
Molar Refractivity
52.8276
Polarizability
20.468983
Polar Surface Area
37.3
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