Molecule

ID:39926

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀F₃NOS
Molecular Mass
273.2741096
Exact Mass
273.04351961
Charge
0
InChI
InChI=1S/C12H10F3NOS/c1-7-10(6-17)18-11(16-7)8-3-2-4-9(5-8)12(13,14)15/h2-5,17H,6H2,1H3
InChIKey
JUQXNDWKZOIZPS-UHFFFAOYSA-N
Canonic Smiles
OCc1sc(nc1C)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)c1sc(c(n1)C)CO)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.198104
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.0309877
LogD (pH = 7.4)
3.0311155
Log P
3.0311172
Molar Refractivity
73.5332
Polarizability
23.732063
Polar Surface Area
33.12
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