Molecule

ID:93096

General Information
Structure
Molecular Formula
C₈H₈BrFO
Molecular Mass
219.0509232
Exact Mass
217.9742551
Charge
0
InChI
InChI=1S/C8H8BrFO/c1-5(11)6-2-3-8(10)7(9)4-6/h2-5,11H,1H3/t5-/m1/s1
InChIKey
TWIOVUXOLMANJU-RXMQYKEDSA-N
Canonic Smiles
C[C@H](c1ccc(c(c1)Br)F)O
Isomeric Smiles
Fc1c(cc(cc1)[C@@H](C)O)Br
Calculated Properties
JChem
Acid pKa
14.691529
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5339255
LogD (pH = 7.4)
2.5339255
Log P
2.5339255
Molar Refractivity
45.1319
Polarizability
17.24984
Polar Surface Area
20.23
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