Molecule

ID:45060

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂F₄N₂S
Molecular Mass
304.3063928
Exact Mass
304.06573227
Charge
0
InChI
InChI=1S/C13H12F4N2S/c14-11-6-8(3-4-10(11)13(15,16)17)12-19-9(7-20-12)2-1-5-18/h3-4,6-7H,1-2,5,18H2
InChIKey
CUYOQVNXWSJVKF-UHFFFAOYSA-N
Canonic Smiles
NCCCc1csc(n1)c1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1(nc(cs1)CCCN)c1cc(c(C(F)(F)F)cc1)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.39004967
LogD (pH = 7.4)
0.91394234
Log P
3.4102736
Molar Refractivity
79.9637
Polarizability
26.18844
Polar Surface Area
38.91
Rotatable Bonds
5
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