Molecule

ID:8743

General Information
Structure
Molecular Formula
C₁₂H₉BO₂S₂
Molecular Mass
260.13966
Exact Mass
260.01370193
Charge
0
InChI
InChI=1S/C12H9BO2S2/c14-13(15)8-4-3-7-11-12(8)17-10-6-2-1-5-9(10)16-11/h1-7,14-15H
InChIKey
FZEWPLIHPXGNTB-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc2c1Sc1ccccc1S2)O
Isomeric Smiles
c1(cccc2Sc3ccccc3Sc12)B(O)O
Calculated Properties
JChem
Acid pKa
8.426359
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.608289
LogD (pH = 7.4)
4.5699387
Log P
4.6088
Molar Refractivity
69.9137
Polarizability
28.482882
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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