Molecule

ID:98080

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BFNO₃
Molecular Mass
210.9979432
Exact Mass
211.08160184
Charge
0
InChI
InChI=1S/C9H11BFNO3/c1-2-12-9(13)7-4-3-6(10(14)15)5-8(7)11/h3-5,14-15H,2H2,1H3,(H,12,13)
InChIKey
PCACUISZWVJQCI-UHFFFAOYSA-N
Canonic Smiles
CCNC(=O)c1ccc(cc1F)B(O)O
Isomeric Smiles
B(c1cc(c(cc1)C(=O)NCC)F)(O)O
Calculated Properties
JChem
Acid pKa
8.469839
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0189372
LogD (pH = 7.4)
0.98409575
Log P
1.0194
Molar Refractivity
49.5436
Polarizability
19.7982
Polar Surface Area
69.56
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