Molecule

ID:100673

General Information
Structure
MolImage
Molecular Formula
C₉H₆Br₂F₃NO
Molecular Mass
360.9532496
Exact Mass
358.87682248
Charge
0
InChI
InChI=1S/C9H6Br2F3NO/c1-4(16)15-8-6(10)2-5(3-7(8)11)9(12,13)14/h2-3H,1H3,(H,15,16)
InChIKey
XLGYGENOYAHHIY-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(Br)cc(cc1Br)C(F)(F)F
Isomeric Smiles
FC(c1cc(c(c(c1)Br)NC(=O)C)Br)(F)F
Calculated Properties
JChem
Acid pKa
12.1893015
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6263099
LogD (pH = 7.4)
3.6263032
Log P
3.6263099
Molar Refractivity
62.1403
Polarizability
22.797075
Polar Surface Area
29.1
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