Molecule

ID:32747

General Information
Structure
MolImage
Molecular Formula
C₆H₇BO₃S
Molecular Mass
169.99398
Exact Mass
170.02089548
Charge
0
InChI
InChI=1S/C6H7BO3S/c1-4-5(7(9)10)3-11-6(4)2-8/h2-3,9-10H,1H3
InChIKey
IQSYUVVZXOQDMC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1scc(c1C)B(O)O
Isomeric Smiles
c1(c(c(cs1)B(O)O)C)C=O
Calculated Properties
JChem
Acid pKa
8.277378
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.6043794
LogD (pH = 7.4)
1.551283
Log P
1.6051
Molar Refractivity
39.1186
Polarizability
15.939166
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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