Molecule

ID:75399

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁ClO₄S
Molecular Mass
298.74204
Exact Mass
298.00665751
Charge
0
InChI
InChI=1S/C13H11ClO4S/c1-17-10-2-4-11(5-3-10)18-12-6-8-13(9-7-12)19(14,15)16/h2-9H,1H3
InChIKey
HDIKIJUPJYLXDH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)Cl
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)Oc1ccc(cc1)OC)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2621648
LogD (pH = 7.4)
3.2621648
Log P
3.2621648
Molar Refractivity
72.9562
Polarizability
29.234003
Polar Surface Area
52.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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