Molecule

ID:97560

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂O
Molecular Mass
242.1971696
Exact Mass
242.06669758
Charge
0
InChI
InChI=1S/C11H9F3N2O/c1-17-8-4-2-7(3-5-8)9-6-10(16-15-9)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKey
KWCYTQAQZKWCNE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1[nH]nc(c1)C(F)(F)F
Isomeric Smiles
[nH]1nc(cc1c1ccc(cc1)OC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.830518
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.9506822
LogD (pH = 7.4)
2.9506822
Log P
2.9506838
Molar Refractivity
56.824
Polarizability
21.644053
Polar Surface Area
37.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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