Molecule

ID:64402

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₂S
Molecular Mass
182.04774
Exact Mass
182.05728099
Charge
0
InChI
InChI=1S/C8H11BO2S/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey
CZODYJDCHKOBID-UHFFFAOYSA-N
Canonic Smiles
CCSc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(SCC)ccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.690366
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5298214
LogD (pH = 7.4)
2.5085125
Log P
2.5301
Molar Refractivity
48.1602
Polarizability
20.259113
Polar Surface Area
40.46
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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