Molecule

ID:97806

General Information
Structure
MolImage
Molecular Formula
C₈H₅BrF₃NO
Molecular Mass
268.0306096
Exact Mass
266.95066045
Charge
0
InChI
InChI=1S/C8H5BrF3NO/c9-4-1-2-6(13)5(3-4)7(14)8(10,11)12/h1-3H,13H2
InChIKey
CWTOSTWUQONVEW-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1cc(Br)ccc1N
Isomeric Smiles
O=C(c1cc(ccc1N)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
19.353752
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2530274
LogD (pH = 7.4)
3.2530484
Log P
3.2530487
Molar Refractivity
49.7942
Polarizability
17.824133
Polar Surface Area
43.09
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