Molecule

ID:71209

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BFO₃
Molecular Mass
212.0257632
Exact Mass
212.10200293
Charge
0
InChI
InChI=1S/C10H14BFO3/c1-6(2)7-4-8(11(13)14)10(15-3)5-9(7)12/h4-6,13-14H,1-3H3
InChIKey
HMRRCUXJGOSJJA-UHFFFAOYSA-N
Canonic Smiles
COc1cc(F)c(cc1B(O)O)C(C)C
Isomeric Smiles
c1(c(cc(c(c1)C(C)C)F)OC)B(O)O
Calculated Properties
JChem
Acid pKa
8.464211
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.7201312
LogD (pH = 7.4)
2.684853
Log P
2.7206
Molar Refractivity
51.4739
Polarizability
21.18953
Polar Surface Area
49.69
Rotatable Bonds
3
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