Molecule

ID:8520

General Information
Structure
Molecular Formula
C₁₂H₉BO₂S
Molecular Mass
228.07466
Exact Mass
228.04163093
Charge
0
InChI
InChI=1S/C12H9BO2S/c14-13(15)10-6-3-5-9-8-4-1-2-7-11(8)16-12(9)10/h1-7,14-15H
InChIKey
GOXNHPQCCUVWRO-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1sc1c2cccc1)O
Isomeric Smiles
c12c3c(sc1c(ccc2)B(O)O)cccc3
Calculated Properties
JChem
Acid pKa
8.396179
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4614518
LogD (pH = 7.4)
3.4204686
Log P
3.462
Molar Refractivity
60.1779
Polarizability
27.298311
Polar Surface Area
40.46
Rotatable Bonds
1
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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