Molecule

ID:100549

General Information
Structure
MolImage
Molecular Formula
C₆H₅BFNO₄
Molecular Mass
184.9176032
Exact Mass
185.02956627
Charge
0
InChI
InChI=1S/C6H5BFNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3,10-11H
InChIKey
JDPKQZFQCPEJNH-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(c(c1)[N+](=O)[O-])F)O
Isomeric Smiles
B(c1cc(c(cc1)F)[N+](=O)[O-])(O)O
Calculated Properties
JChem
Acid pKa
8.449756
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7324153
LogD (pH = 7.4)
1.6959944
Log P
1.7329
Molar Refractivity
37.1404
Polarizability
15.283761
Polar Surface Area
83.6
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