Molecule

ID:97036

General Information
Structure
Molecular Formula
C₆H₈BrFO₄
Molecular Mass
243.0277232
Exact Mass
241.95899896
Charge
0
InChI
InChI=1S/C6H8BrFO4/c1-11-5(9)3(7)4(8)6(10)12-2/h3-4H,1-2H3/t3-,4-/m0/s1
InChIKey
UOQPHRJOTAQHPN-IMJSIDKUSA-N
Canonic Smiles
COC(=O)[C@H]([C@@H](C(=O)OC)F)Br
Isomeric Smiles
O(C(=O)[C@H]([C@@H](C(=O)OC)F)Br)C
Calculated Properties
JChem
Acid pKa
16.491713
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1275004
LogD (pH = 7.4)
1.1275004
Log P
0.8941671
Molar Refractivity
40.094
Polarizability
16.407778
Polar Surface Area
52.6
Rotatable Bonds
5
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