Molecule

ID:87725

General Information
Structure
MolImage
Molecular Formula
C₅H₅BO₄S
Molecular Mass
171.9668
Exact Mass
172.00016004
Charge
0
InChI
InChI=1S/C5H5BO4S/c7-5(8)4-1-3(2-11-4)6(9)10/h1-2,9-10H,(H,7,8)
InChIKey
LISDLMYCEQUKLA-UHFFFAOYSA-N
Canonic Smiles
OB(c1csc(c1)C(=O)O)O
Isomeric Smiles
s1cc(B(O)O)cc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.33259
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.1794235
LogD (pH = 7.4)
-2.5901709
Log P
0.9783
Molar Refractivity
34.7496
Polarizability
14.726322
Polar Surface Area
77.76
Rotatable Bonds
2
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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