Molecule

ID:96876

General Information
Structure
Molecular Formula
C₈H₉BFNO₃
Molecular Mass
196.9713632
Exact Mass
197.06595177
Charge
0
InChI
InChI=1S/C8H9BFNO3/c1-11-8(12)5-2-3-7(10)6(4-5)9(13)14/h2-4,13-14H,1H3,(H,11,12)
InChIKey
YOQRSSHEHKHAGS-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1ccc(c(c1)B(O)O)F
Isomeric Smiles
B(c1c(ccc(c1)C(=O)NC)F)(O)O
Calculated Properties
JChem
Acid pKa
8.057184
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.6757041
LogD (pH = 7.4)
0.59085757
Log P
0.6769
Molar Refractivity
44.795
Polarizability
17.977526
Polar Surface Area
69.56
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