Molecule

ID:53841

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClNO₄S
Molecular Mass
297.71422
Exact Mass
296.98625642
Charge
0
InChI
InChI=1S/C12H8ClNO4S/c13-9-6-7-12(11(8-9)14(15)16)19(17,18)10-4-2-1-3-5-10/h1-8H
InChIKey
VZDUQPHKUBZMLW-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1
Isomeric Smiles
c1(ccc(c(c1)[N+](=O)[O-])S(=O)(=O)c1ccccc1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.4721093
LogD (pH = 7.4)
3.4721093
Log P
3.4721093
Molar Refractivity
71.7197
Polarizability
28.202957
Polar Surface Area
79.96
Rotatable Bonds
3
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