Molecule

ID:88282

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BNO₃S
Molecular Mass
251.10976
Exact Mass
251.07874471
Charge
0
InChI
InChI=1S/C11H14BNO3S/c14-11(13-4-6-17-7-5-13)9-2-1-3-10(8-9)12(15)16/h1-3,8,15-16H,4-7H2
InChIKey
KBUOGQLZRICCMV-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)B(O)O)N1CCSCC1
Isomeric Smiles
B(c1cc(ccc1)C(=O)N1CCSCC1)(O)O
Calculated Properties
JChem
Acid pKa
8.6077795
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.024263
LogD (pH = 7.4)
0.9986235
Log P
1.0246
Molar Refractivity
64.8354
Polarizability
26.075342
Polar Surface Area
60.77
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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