Molecule

ID:6181

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈ClNO₄S₂
Molecular Mass
317.76852
Exact Mass
316.95832742
Charge
0
InChI
InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)
InChIKey
YRWKEEDITQJPCZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)NS(=O)(=O)c1ccsc1C(=O)O
Isomeric Smiles
N(c1ccc(cc1)Cl)S(=O)(=O)c1c(scc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0619457
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.22748941
LogD (pH = 7.4)
-1.0729129
Log P
2.63542
Molar Refractivity
71.8411
Polarizability
28.278725
Polar Surface Area
83.47
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.0
LOG S
-4.2
Solubility (Water)
1.99e-02 g/l
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
References
Bioactivity
Navigation