Molecule

ID:8384

General Information
Structure
Molecular Formula
C₅H₇BO₂S
Molecular Mass
141.98388
Exact Mass
142.02598086
Charge
0
InChI
InChI=1S/C5H7BO2S/c1-4-2-3-5(9-4)6(7)8/h2-3,7-8H,1H3
InChIKey
NRIYPIBRPGAWDD-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(s1)C)O
Isomeric Smiles
c1(ccc(s1)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.117793
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.8530599
LogD (pH = 7.4)
1.7783521
Log P
1.8541
Molar Refractivity
31.9255
Polarizability
13.985137
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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