Molecule

ID:32890

General Information
Structure
MolImage
Molecular Formula
C₆H₇BO₃S
Molecular Mass
169.99398
Exact Mass
170.02089548
Charge
0
InChI
InChI=1S/C6H7BO3S/c1-4(8)5-2-3-6(11-5)7(9)10/h2-3,9-10H,1H3
InChIKey
DCNMATSPQKWETQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(s1)C(=O)C)O
Isomeric Smiles
c1(ccc(s1)C(=O)C)B(O)O
Calculated Properties
JChem
Acid pKa
7.8037734
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6932592
LogD (pH = 7.4)
0.5514351
Log P
0.6954
Molar Refractivity
37.0561
Polarizability
16.01665
Polar Surface Area
57.53
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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