Molecule

ID:43945

General Information
Structure
Molecular Formula
C₁₀H₅F₃O₂S
Molecular Mass
246.2057096
Exact Mass
245.99623506
Charge
0
InChI
InChI=1S/C10H5F3O2S/c11-10(12,13)6-2-1-3-7-5(6)4-8(16-7)9(14)15/h1-4H,(H,14,15)
InChIKey
BVVNCWBGCFGVAU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc2c(c1)c(ccc2)C(F)(F)F
Isomeric Smiles
c1(cccc2c1cc(s2)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.3212328
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3544546
LogD (pH = 7.4)
0.09562492
Log P
3.5171413
Molar Refractivity
52.4121
Polarizability
20.064854
Polar Surface Area
37.3
Rotatable Bonds
2
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