Molecule

ID:32749

General Information
Structure
MolImage
Molecular Formula
C₅H₅BO₃S
Molecular Mass
155.9674
Exact Mass
156.00524542
Charge
0
InChI
InChI=1S/C5H5BO3S/c7-2-5-1-4(3-10-5)6(8)9/h1-3,8-9H
InChIKey
ZCUFJAORCNFWOF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1scc(c1)B(O)O
Isomeric Smiles
c1(cc(cs1)B(O)O)C=O
Calculated Properties
JChem
Acid pKa
8.318084
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1372439
LogD (pH = 7.4)
1.088637
Log P
1.1379
Molar Refractivity
34.0774
Polarizability
14.196727
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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