Molecule

ID:88292

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆BNO₄S
Molecular Mass
257.11434
Exact Mass
257.0893094
Charge
0
InChI
InChI=1S/C10H16BNO4S/c1-10(2,3)12-17(15,16)9-6-4-5-8(7-9)11(13)14/h4-7,12-14H,1-3H3
InChIKey
LSSASZPAKWQFHO-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1)S(=O)(=O)NC(C)(C)C)O
Isomeric Smiles
B(c1cc(ccc1)S(=O)(=O)NC(C)(C)C)(O)O
Calculated Properties
JChem
Acid pKa
8.493693
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.3528631
LogD (pH = 7.4)
1.3198514
Log P
1.3533
Molar Refractivity
61.4637
Polarizability
26.200758
Polar Surface Area
86.63
Rotatable Bonds
3
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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