Molecule

ID:29927

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrF₄O
Molecular Mass
285.0330128
Exact Mass
283.94598966
Charge
0
InChI
InChI=1S/C9H5BrF4O/c10-4-8(15)5-1-2-7(11)6(3-5)9(12,13)14/h1-3H,4H2
InChIKey
BUNOSKWLVXNWEH-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccc(c(c1)C(F)(F)F)F
Isomeric Smiles
C(C(=O)c1cc(c(cc1)F)C(F)(F)F)Br
Calculated Properties
JChem
Acid pKa
15.429465
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.274283
LogD (pH = 7.4)
3.274283
Log P
3.274283
Molar Refractivity
50.3876
Polarizability
18.274408
Polar Surface Area
17.07
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