Molecule

ID:87842

General Information
Structure
MolImage
Molecular Formula
C₆H₈BNO₂S
Molecular Mass
169.00922
Exact Mass
169.0368799
Charge
0
InChI
InChI=1S/C6H8BNO2S/c1-11-6-2-5(7(9)10)3-8-4-6/h2-4,9-10H,1H3
InChIKey
QNLQSEKMIZSQOG-UHFFFAOYSA-N
Canonic Smiles
CSc1cncc(c1)B(O)O
Isomeric Smiles
n1cc(cc(c1)SC)B(O)O
Calculated Properties
JChem
Acid pKa
8.321411
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.98026925
LogD (pH = 7.4)
0.93425655
Log P
0.9832
Molar Refractivity
41.2055
Polarizability
17.529295
Polar Surface Area
53.35
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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