Molecule

ID:64179

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BO₂S
Molecular Mass
210.1009
Exact Mass
210.08858112
Charge
0
InChI
InChI=1S/C10H15BO2S/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
InChIKey
BZLVENAORLQLEA-UHFFFAOYSA-N
Canonic Smiles
CCCCSc1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(SCCCC)cc1)(O)O
Calculated Properties
JChem
Acid pKa
8.759038
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3947623
LogD (pH = 7.4)
3.3765035
Log P
3.395
Molar Refractivity
57.2852
Polarizability
23.948734
Polar Surface Area
40.46
Rotatable Bonds
5
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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