Molecule

ID:111322

General Information
Structure
MolImage
Molecular Formula
C₈H₆O₇S
Molecular Mass
246.19404
Exact Mass
245.98342353
Charge
0
InChI
InChI=1S/C8H6O7S/c9-7(10)5-2-1-4(16(13,14)15)3-6(5)8(11)12/h1-3H,(H,9,10)(H,11,12)(H,13,14,15)
InChIKey
WNKQDGLSQUASME-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1C(=O)O)S(=O)(=O)O
Isomeric Smiles
OC(=O)c1ccc(cc1C(=O)O)S(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.849525
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.952785
LogD (pH = 7.4)
-7.453083
Log P
0.46931836
Molar Refractivity
51.1929
Polarizability
19.947376
Polar Surface Area
128.97
Rotatable Bonds
3
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
References
Bioactivity
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