Molecule

ID:54085

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃F₃N₂O
Molecular Mass
282.2610296
Exact Mass
282.09799771
Charge
0
InChI
InChI=1S/C14H13F3N2O/c1-19(2)13-8-10(14(15,16)17)7-12(18-13)9-3-5-11(20)6-4-9/h3-8,20H,1-2H3
InChIKey
POPYJVNGDOPVBY-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)c1nc(cc(c1)C(F)(F)F)N(C)C
Isomeric Smiles
c1c(nc(cc1C(F)(F)F)N(C)C)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
9.552367
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6564167
LogD (pH = 7.4)
4.053657
Log P
4.0654335
Molar Refractivity
71.362
Polarizability
26.781532
Polar Surface Area
36.36
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