Molecule

ID:97291

General Information
Structure
Molecular Formula
C₈H₄BrF₃O
Molecular Mass
253.0159696
Exact Mass
251.93976141
Charge
0
InChI
InChI=1S/C8H4BrF3O/c9-7-2-5(4-13)1-6(3-7)8(10,11)12/h1-4H
InChIKey
PCRLZGCXLNNMFL-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(Br)cc(c1)C(F)(F)F
Isomeric Smiles
O=Cc1cc(cc(c1)C(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.3323493
LogD (pH = 7.4)
3.3323493
Log P
3.3323493
Molar Refractivity
46.2385
Polarizability
16.634806
Polar Surface Area
17.07
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