Molecule

ID:9739

General Information
Structure
Molecular Formula
C₇H₉BO₂S
Molecular Mass
168.02116
Exact Mass
168.04163093
Charge
0
InChI
InChI=1S/C7H9BO2S/c1-11-7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
InChIKey
IVUHTLFKBDDICS-UHFFFAOYSA-N
Canonic Smiles
CSc1ccc(cc1)B(O)O
Isomeric Smiles
c1c(ccc(c1)SC)B(O)O
Calculated Properties
JChem
Acid pKa
8.762232
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.294864
LogD (pH = 7.4)
2.2767363
Log P
2.2951
Molar Refractivity
43.3624
Polarizability
18.417099
Polar Surface Area
40.46
Rotatable Bonds
2
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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