Molecule
ID:93373
General Information
Molecular Formula
C₁₂H₉F₃N₂O
Molecular Mass
254.2078696
Exact Mass
254.06669758
Charge
0
InChI
InChI=1S/C12H9F3N2O/c1-8(18)17-10(9-5-3-2-4-6-9)7-11(16-17)12(13,14)15/h2-7H,1H3
InChIKey
AQFXIWDRLHRFIC-UHFFFAOYSA-N
Canonic Smiles
CC(=O)n1nc(cc1c1ccccc1)C(F)(F)F
Isomeric Smiles
n1(c(cc(n1)C(F)(F)F)c1ccccc1)C(=O)C
Calculated Properties
JChem
Acid pKa
18.995623
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4281642
LogD (pH = 7.4)
2.4281642
Log P
2.4281642
Molar Refractivity
59.6311
Polarizability
22.870401
Polar Surface Area
34.89
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...