Molecule

ID:95608

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉F₆IN₂O₂S
Molecular Mass
520.2727492
Exact Mass
520.01161618
Charge
0
InChI
InChI=1S/C14H19F6N2O2S.HI/c1-22(2,3)6-4-5-21-25(23,24)12-8-10(13(15,16)17)7-11(9-12)14(18,19)20;/h7-9,21H,4-6H2,1-3H3;1H/q+1;/p-1
InChIKey
MVJREAJGAZSSES-UHFFFAOYSA-M
Canonic Smiles
FC(c1cc(cc(c1)C(F)(F)F)S(=O)(=O)NCCC[N+](C)(C)C)(F)F.[I-]
Isomeric Smiles
S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)NCCC[N+](C)(C)C.[I-]
Calculated Properties
JChem
Acid pKa
9.803776
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-1.5220175
LogD (pH = 7.4)
-1.3318342
Log P
-1.5250827
Molar Refractivity
93.8581
Polarizability
30.74265
Polar Surface Area
46.17
Rotatable Bonds
7
Lipinski's Rule of Five
false
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