Molecule

ID:89976

General Information
Structure
Molecular Formula
C₁₀H₁₄BNO₅S
Molecular Mass
271.09786
Exact Mass
271.06857395
Charge
0
InChI
InChI=1S/C10H14BNO5S/c13-11(14)9-2-1-3-10(8-9)18(15,16)12-4-6-17-7-5-12/h1-3,8,13-14H,4-7H2
InChIKey
HIKVVOUXXNJGAK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)S(=O)(=O)N1CCOCC1)O
Isomeric Smiles
S(=O)(=O)(c1cccc(c1)B(O)O)N1CCOCC1
Calculated Properties
JChem
Acid pKa
8.509567
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.4229777
LogD (pH = 7.4)
0.39107114
Log P
0.4234
Molar Refractivity
61.6293
Polarizability
26.219017
Polar Surface Area
87.07
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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