Molecule

ID:9153

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H2,12,13)
InChIKey
IDIXWLCRJFBQJA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ccc(cc1)OC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)C(=O)N)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
14.417122
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.254997
LogD (pH = 7.4)
2.2549977
Log P
2.2549977
Molar Refractivity
38.2067
Polarizability
15.264973
Polar Surface Area
52.32
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