Molecule

ID:34765

General Information
Structure
MolImage
Molecular Formula
C₇H₉BO₃S
Molecular Mass
184.02056
Exact Mass
184.03654555
Charge
0
InChI
InChI=1S/C7H9BO3S/c1-12(11)7-5-3-2-4-6(7)8(9)10/h2-5,9-10H,1H3
InChIKey
PHORKVSBWZGTEX-UHFFFAOYSA-N
Canonic Smiles
CS(=O)c1ccccc1B(O)O
Isomeric Smiles
c1(c(S(=O)C)cccc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.390096
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.21994404
LogD (pH = 7.4)
0.17841186
Log P
0.2205
Molar Refractivity
44.9651
Polarizability
18.979698
Polar Surface Area
57.53
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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