Molecule

ID:51398

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c1-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
InChIKey
XEQAJBVCRSOQEY-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
c1(c(cc(cc1)C)C(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3044999
LogD (pH = 7.4)
3.3044999
Log P
3.3044999
Molar Refractivity
43.3934
Polarizability
15.34491
Polar Surface Area
43.14
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