Molecule

ID:83176

General Information
Structure
MolImage
Molecular Formula
C₁₁H₇ClO₄S₂
Molecular Mass
302.75388
Exact Mass
301.94742838
Charge
0
InChI
InChI=1S/C11H7ClO4S2/c12-7-1-3-8(4-2-7)18(15,16)10-6-17-5-9(10)11(13)14/h1-6H,(H,13,14)
InChIKey
MSVUIONRVJKUIB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)S(=O)(=O)c1cscc1C(=O)O
Isomeric Smiles
S(=O)(=O)(c1cscc1C(=O)O)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
3.3895671
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.87260306
LogD (pH = 7.4)
-0.43537906
Log P
2.97015
Molar Refractivity
68.757
Polarizability
27.429682
Polar Surface Area
71.44
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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