Molecule

ID:6739

General Information
Structure
Molecular Formula
C₁₁H₆F₃NO₃
Molecular Mass
257.1654496
Exact Mass
257.02997772
Charge
0
InChI
InChI=1S/C11H6F3NO3/c12-11(13,14)7-3-1-2-5-8(7)15-4-6(9(5)16)10(17)18/h1-4H,(H,15,16)(H,17,18)
InChIKey
GQZVPBYGGIQINZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cnc2c(c1O)cccc2C(F)(F)F
Isomeric Smiles
c1cc(c2c(c1)c(c(cn2)C(=O)O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.463572
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.9820035
LogD (pH = 7.4)
-0.37436387
Log P
3.0127666
Molar Refractivity
55.1901
Polarizability
21.105713
Polar Surface Area
70.42
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