Molecule

ID:98552

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂F₃N₂O₃S-
Molecular Mass
261.2419896
Exact Mass
261.05207291
Charge
-1
InChI
InChI=1S/C6H12N2.CHF3O3S/c1-3-8-5-4-7(2)6-8;2-1(3,4)8(5,6)7/h4-5H,3,6H2,1-2H3;(H,5,6,7)/p-1
InChIKey
AFSJUFFXOPXIOH-UHFFFAOYSA-M
Canonic Smiles
[O-]S(=O)(=O)C(F)(F)F.CCN1C=CN(C1)C
Isomeric Smiles
N1(CC)C=CN(C1)C.FC(F)(F)S(=O)(=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.5179144
LogD (pH = 7.4)
0.5774484
Log P
0.57826275
Molar Refractivity
34.9739
Polarizability
13.082426
Polar Surface Area
6.48
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