Molecule

ID:98768

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₃
Molecular Mass
221.1333496
Exact Mass
221.02997772
Charge
0
InChI
InChI=1S/C8H6F3NO3/c1-15-5-2-3-7(12(13)14)6(4-5)8(9,10)11/h2-4H,1H3
InChIKey
RBEXRIBHQSUANC-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
O(c1cc(c(cc1)[N+](=O)[O-])C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.633407
LogD (pH = 7.4)
2.633407
Log P
2.633407
Molar Refractivity
45.8196
Polarizability
16.19899
Polar Surface Area
55.05
Rotatable Bonds
3
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