Molecule

ID:8495

General Information
Structure
Molecular Formula
C₁₂H₉BO₃S
Molecular Mass
244.07406
Exact Mass
244.03654555
Charge
0
InChI
InChI=1S/C12H9BO3S/c14-13(15)8-4-3-7-11-12(8)16-9-5-1-2-6-10(9)17-11/h1-7,14-15H
InChIKey
IIENVBUXFRSCLM-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1Oc1ccccc1S2)O
Isomeric Smiles
c1ccc(c2Oc3ccccc3Sc12)B(O)O
Calculated Properties
JChem
Acid pKa
8.283217
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.529289
LogD (pH = 7.4)
3.4768581
Log P
3.53
Molar Refractivity
63.4704
Polarizability
26.173933
Polar Surface Area
49.69
Rotatable Bonds
1
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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