Molecule
ID:96051
General Information
Molecular Formula
C₁₄H₈Cl₂F₂N₂O₄S
Molecular Mass
409.1921264
Exact Mass
407.95498955
Charge
0
InChI
InChI=1S/C14H8Cl2F2N2O4S/c15-8-2-1-3-9(16)12(8)13(21)20-14(22)19-11-5-4-7(6-10(11)17)25(18,23)24/h1-6H,(H2,19,20,21,22)
InChIKey
KSIPYJBPOHANFI-UHFFFAOYSA-N
Canonic Smiles
O=C(NC(=O)c1c(Cl)cccc1Cl)Nc1ccc(cc1F)S(=O)(=O)F
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)F)NC(=O)NC(=O)c1c(cccc1Cl)Cl)F
Calculated Properties
JChem
Acid pKa
6.7667704
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.7069228
LogD (pH = 7.4)
3.0262394
Log P
3.7296984
Molar Refractivity
89.2193
Polarizability
33.565907
Polar Surface Area
92.34
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
No Data Available
Click here to submit data
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
Loading...
Bioactivity
Loading...