Molecule
ID:71521
General Information
Molecular Formula
C₁₃H₉Cl₄NO₄S
Molecular Mass
417.09186
Exact Mass
414.90063949
Charge
0
InChI
InChI=1S/C13H9Cl4NO4S/c1-23-3-2-4(13(21)22)18-11(19)5-6(12(18)20)8(15)10(17)9(16)7(5)14/h4H,2-3H2,1H3,(H,21,22)
InChIKey
DWBLWBFMFMFTDT-UHFFFAOYSA-N
Canonic Smiles
CSCCC(N1C(=O)c2c(C1=O)c(Cl)c(c(c2Cl)Cl)Cl)C(=O)O
Isomeric Smiles
CSCCC(C(=O)O)N1C(=O)c2c(C1=O)c(c(c(c2Cl)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
2.7846897
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.3772899
LogD (pH = 7.4)
0.5362289
Log P
4.0314536
Molar Refractivity
91.0979
Polarizability
34.964977
Polar Surface Area
74.68
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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...