Molecule

ID:81481

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂Cl₂N₂O₆S
Molecular Mass
407.22588
Exact Mass
405.97931247
Charge
0
InChI
InChI=1S/C14H12Cl2N2O6S/c1-23-13-7-11(14(24-2)6-10(13)16)17-25(21,22)8-3-4-9(15)12(5-8)18(19)20/h3-7,17H,1-2H3
InChIKey
PQTUXBSJXVYNLF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)c(cc1NS(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)OC
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])Cl)Nc1cc(c(cc1OC)Cl)OC
Calculated Properties
JChem
Acid pKa
6.7553945
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
3.2729094
LogD (pH = 7.4)
2.7372987
Log P
3.293642
Molar Refractivity
92.7509
Polarizability
36.155983
Polar Surface Area
110.45
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
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
Bioactivity
Navigation