Molecule

ID:64575

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₂S
Molecular Mass
196.07432
Exact Mass
196.07293106
Charge
0
InChI
InChI=1S/C9H13BO2S/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7,11-12H,1-2H3
InChIKey
FYJDSWBEPMIWEC-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)SC(C)C)O
Isomeric Smiles
B(c1ccc(SC(C)C)cc1)(O)O
Calculated Properties
JChem
Acid pKa
8.756394
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.8354607
LogD (pH = 7.4)
2.817093
Log P
2.8357
Molar Refractivity
52.6282
Polarizability
22.104925
Polar Surface Area
40.46
Rotatable Bonds
3
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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