Molecule

ID:22404

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₄NO₃S
Molecular Mass
310.96992
Exact Mass
308.85877468
Charge
0
InChI
InChI=1S/C6H3Cl4NO3S/c7-6(8,9)5(12)4-1-3(2-11-4)15(10,13)14/h1-2,11H
InChIKey
NDTJKEDRRPZTGJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)S(=O)(=O)Cl
Isomeric Smiles
[nH]1c(cc(c1)S(=O)(=O)Cl)C(=O)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
7.152348
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2202656
LogD (pH = 7.4)
1.8148772
Log P
2.22947
Molar Refractivity
60.8059
Polarizability
23.854513
Polar Surface Area
67.0
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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