Molecule

ID:40347

General Information
Structure
Molecular Formula
C₁₃H₆ClF₅O₄S
Molecular Mass
388.694356
Exact Mass
387.95954845
Charge
0
InChI
InChI=1S/C13H6ClF5O4S/c1-22-6-3-2-5(14)4-7(6)24(20,21)23-13-11(18)9(16)8(15)10(17)12(13)19/h2-4H,1H3
InChIKey
QASVWBQILVSTDG-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)Cl
Isomeric Smiles
S(=O)(=O)(c1cc(ccc1OC)Cl)Oc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.3499546
LogD (pH = 7.4)
4.3499546
Log P
4.3499546
Molar Refractivity
73.2904
Polarizability
28.347187
Polar Surface Area
52.6
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