Molecule

ID:75694

General Information
Structure
MolImage
Molecular Formula
C₆H₇BO₄S
Molecular Mass
185.99338
Exact Mass
186.0158101
Charge
0
InChI
InChI=1S/C6H7BO4S/c1-11-6(8)5-2-4(3-12-5)7(9)10/h2-3,9-10H,1H3
InChIKey
MGDKHNFETCRNRQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1scc(c1)B(O)O
Isomeric Smiles
s1c(cc(c1)B(O)O)C(=O)OC
Calculated Properties
JChem
Acid pKa
8.252171
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6092364
LogD (pH = 7.4)
1.5531678
Log P
1.61
Molar Refractivity
39.5187
Polarizability
16.769161
Polar Surface Area
66.76
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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