Molecule

ID:57979

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈O₅S
Molecular Mass
252.24322
Exact Mass
252.00924436
Charge
0
InChI
InChI=1S/C11H8O5S/c12-7-9-3-6-11(16-9)8-1-4-10(5-2-8)17(13,14)15/h1-7H,(H,13,14,15)
InChIKey
KUJZJDRDSDDLRJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(o1)c1ccc(cc1)S(=O)(=O)O
Isomeric Smiles
c1(oc(cc1)C=O)c1ccc(cc1)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.327226
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.88226926
LogD (pH = 7.4)
-0.88227075
Log P
-0.5637822
Molar Refractivity
60.6691
Polarizability
24.66099
Polar Surface Area
84.58
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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