Molecule

ID:100410

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃F₃N₂S
Molecular Mass
286.3159296
Exact Mass
286.07515409
Charge
0
InChI
InChI=1S/C13H13F3N2S/c1-8-2-3-10-9(6-8)11(19-5-4-17)7-12(18-10)13(14,15)16/h2-3,6-7H,4-5,17H2,1H3
InChIKey
BBMCLMUUDPOABI-UHFFFAOYSA-N
Canonic Smiles
NCCSc1cc(nc2c1cc(C)cc2)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1ccc(c2)C)SCCN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.4913652
LogD (pH = 7.4)
1.4282548
Log P
3.4795685
Molar Refractivity
71.5341
Polarizability
27.906418
Polar Surface Area
38.91
Rotatable Bonds
4
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