Molecule

ID:79346

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆Cl₂N₂O₆S
Molecular Mass
377.15684
Exact Mass
375.93236228
Charge
0
InChI
InChI=1S/C12H6Cl2N2O6S/c13-9-3-1-7(5-11(9)15(17)18)23(21,22)8-2-4-10(14)12(6-8)16(19)20/h1-6H
InChIKey
YSEMNCKHWQEMTC-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)c1ccc(c(c1)[N+](=O)[O-])Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(c(c1)[N+](=O)[O-])Cl)c1ccc(c(c1)[N+](=O)[O-])Cl
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
4.016138
LogD (pH = 7.4)
4.016138
Log P
4.016138
Molar Refractivity
83.8492
Polarizability
32.24921
Polar Surface Area
125.78
Rotatable Bonds
4
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