Molecule

ID:69986

General Information
Structure
MolImage
Molecular Formula
C₁₀H₅BrF₃NO
Molecular Mass
292.0520096
Exact Mass
290.95066045
Charge
0
InChI
InChI=1S/C10H5BrF3NO/c11-6-3-1-2-5-7(16)4-8(10(12,13)14)15-9(5)6/h1-4H,(H,15,16)
InChIKey
WVDMDQACCBVSTK-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1nc(cc2O)C(F)(F)F
Isomeric Smiles
n1c(cc(c2cccc(c12)Br)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.530325
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.8597467
LogD (pH = 7.4)
3.856642
Log P
3.8597865
Molar Refractivity
55.1847
Polarizability
21.66465
Polar Surface Area
33.12
Rotatable Bonds
1
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