Molecule

ID:101028

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₂NaO₄S
Molecular Mass
265.04639
Exact Mass
263.90267922
Charge
0
InChI
InChI=1S/C6H4Cl2O4S.Na/c7-3-1-4(8)6(9)5(2-3)13(10,11)12;/h1-2,9H,(H,10,11,12);/q;+1/p-1
InChIKey
NMWCVZCSJHJYFW-UHFFFAOYSA-M
Canonic Smiles
Clc1cc(Cl)c(c(c1)S(=O)(=O)[O-])O.[Na+]
Isomeric Smiles
S(=O)(=O)(c1c(c(cc(c1)Cl)Cl)O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-3.4117107
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.332249
LogD (pH = 7.4)
0.3299868
Log P
2.7086766
Molar Refractivity
47.1493
Polarizability
19.501474
Polar Surface Area
77.43
Rotatable Bonds
1
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
References
Bioactivity
Navigation