Molecule

ID:13874

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀O₅S
Molecular Mass
278.2805
Exact Mass
278.02489442
Charge
0
InChI
InChI=1S/C13H10O5S/c14-10-3-7-12(8-4-10)19(17,18)11-5-1-9(2-6-11)13(15)16/h1-8,14H,(H,15,16)
InChIKey
MEQHZOVQJQIZLB-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)C(=O)O
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C(=O)O)c1ccc(cc1)O
Calculated Properties
JChem
Acid pKa
3.546454
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.3325542
LogD (pH = 7.4)
-1.2477846
Log P
2.282098
Molar Refractivity
68.8273
Polarizability
27.359308
Polar Surface Area
91.67
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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