Molecule
ID:20023
General Information
Molecular Formula
C₁₂H₈F₃NO
Molecular Mass
239.1932296
Exact Mass
239.05579854
Charge
0
InChI
InChI=1S/C12H8F3NO/c13-7-1-4-12(11(16)5-7)17-8-2-3-9(14)10(15)6-8/h1-6H,16H2
InChIKey
JOBRMWLJMVZJTR-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)N)Oc1ccc(c(c1)F)F
Isomeric Smiles
c1(c(cc(cc1)F)N)Oc1cc(c(cc1)F)F
Calculated Properties
JChem
Acid pKa
19.129625
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.072653
LogD (pH = 7.4)
3.0727122
Log P
3.072713
Molar Refractivity
57.6484
Polarizability
20.938227
Polar Surface Area
35.25
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...