Molecule

ID:9565

General Information
Structure
MolImage
Molecular Formula
C₇H₂F₃N₂NaO₇S
Molecular Mass
338.1499596
Exact Mass
337.94325036
Charge
0
InChI
InChI=1S/C7H3F3N2O7S.Na/c8-7(9,10)3-1-4(11(13)14)6(20(17,18)19)5(2-3)12(15)16;/h1-2H,(H,17,18,19);/q;+1/p-1
InChIKey
PYGGEZQHHQFWCY-UHFFFAOYSA-M
Canonic Smiles
[O-][N+](=O)c1cc(cc(c1S(=O)(=O)[O-])[N+](=O)[O-])C(F)(F)F.[Na+]
Isomeric Smiles
c1(cc(cc(c1S(=O)(=O)[O-])[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-3.684197
H Acceptors
7
H Donor
0
LogD (pH = 5.5)
-0.46442932
LogD (pH = 7.4)
-0.4644294
Log P
1.9119694
Molar Refractivity
56.1819
Polarizability
20.717213
Polar Surface Area
148.84
Rotatable Bonds
4
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