Molecule

ID:32647

General Information
Structure
MolImage
Molecular Formula
C₇H₅BBrF₃O₃
Molecular Mass
284.8230096
Exact Mass
283.94672108
Charge
0
InChI
InChI=1S/C7H5BBrF3O3/c9-6-2-1-4(15-7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
InChIKey
QSBIMKBCXNIDTI-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(ccc1Br)OC(F)(F)F)O
Isomeric Smiles
c1(c(ccc(c1)OC(F)(F)F)Br)B(O)O
Calculated Properties
JChem
Acid pKa
8.347198
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.1134863
LogD (pH = 7.4)
4.0678687
Log P
4.1141
Molar Refractivity
41.2966
Polarizability
18.769506
Polar Surface Area
49.69
Rotatable Bonds
3
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