Molecule

ID:58692

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈O₅S
Molecular Mass
288.27532
Exact Mass
288.00924436
Charge
0
InChI
InChI=1S/C14H8O5S/c15-13-9-3-1-2-4-11(9)20(18,19)12-7-8(14(16)17)5-6-10(12)13/h1-7H,(H,16,17)
InChIKey
KTMTUGYSHWKLNN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)S(=O)(=O)c1c(C2=O)cccc1
Isomeric Smiles
S1(=O)(=O)c2c(C(=O)c3c1cc(cc3)C(=O)O)cccc2
Calculated Properties
JChem
Acid pKa
3.480922
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.061762255
LogD (pH = 7.4)
-1.3092251
Log P
2.0717707
Molar Refractivity
71.3639
Polarizability
28.087154
Polar Surface Area
88.51
Rotatable Bonds
1
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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