Molecule

ID:95696

General Information
Structure
MolImage
Molecular Formula
C₆H₅BF₄N₂O₂S
Molecular Mass
255.9857128
Exact Mass
256.01009169
Charge
0
InChI
InChI=1S/C6H5N2O2S.BF4/c1-10-6(9)5-4(8-7)2-3-11-5;2-1(3,4)5/h2-3H,1H3;/q+1;-1
InChIKey
LNSYBPMEVKSYAD-UHFFFAOYSA-N
Canonic Smiles
F[B-](F)(F)F.COC(=O)c1sccc1[N+]#N
Isomeric Smiles
[N+](#N)c1c(scc1)C(=O)OC.[B-](F)(F)(F)F
Calculated Properties
JChem
Acid pKa
19.202894
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7260976
LogD (pH = 7.4)
1.7260976
Log P
1.7260976
Molar Refractivity
60.6193
Polarizability
14.950648
Polar Surface Area
54.45
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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