Molecule

ID:77087

General Information
Structure
Molecular Formula
C₁₀H₉BO₂S
Molecular Mass
204.05326
Exact Mass
204.04163093
Charge
0
InChI
InChI=1S/C10H9BO2S/c12-11(13)9-5-3-8(4-6-9)10-2-1-7-14-10/h1-7,12-13H
InChIKey
DJEDGSABTJJBGN-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)c1cccs1)O
Isomeric Smiles
s1cccc1c1ccc(cc1)B(O)O
Calculated Properties
JChem
Acid pKa
8.6895
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.739321
LogD (pH = 7.4)
2.7179701
Log P
2.7396
Molar Refractivity
52.6296
Polarizability
23.150133
Polar Surface Area
40.46
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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