Molecule

ID:96864

General Information
Structure
Molecular Formula
C₉H₃BF₁₈O₃
Molecular Mass
511.9005776
Exact Mass
511.98878232
Charge
0
InChI
InChI=1S/C9H3BF18O3/c11-4(12,13)1(5(14,15)16)29-10(30-2(6(17,18)19)7(20,21)22)31-3(8(23,24)25)9(26,27)28/h1-3H
InChIKey
GCMBIWYUVPAPEG-UHFFFAOYSA-N
Canonic Smiles
FC(C(C(F)(F)F)OB(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F)(F)F
Isomeric Smiles
B(OC(C(F)(F)F)C(F)(F)F)(OC(C(F)(F)F)C(F)(F)F)OC(C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.724538
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
7.7369
LogD (pH = 7.4)
7.736898
Log P
7.7369
Molar Refractivity
52.8519
Polarizability
21.874813
Polar Surface Area
27.69
Rotatable Bonds
12
Lipinski's Rule of Five
false
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