Molecule

ID:89978

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆BNO₄S
Molecular Mass
257.11434
Exact Mass
257.0893094
Charge
0
InChI
InChI=1S/C10H16BNO4S/c1-3-12(4-2)17(15,16)10-7-5-6-9(8-10)11(13)14/h5-8,13-14H,3-4H2,1-2H3
InChIKey
PSMCZVAPCNNYTE-UHFFFAOYSA-N
Canonic Smiles
CCN(S(=O)(=O)c1cccc(c1)B(O)O)CC
Isomeric Smiles
S(=O)(=O)(c1cccc(c1)B(O)O)N(CC)CC
Calculated Properties
JChem
Acid pKa
8.509718
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.4505779
LogD (pH = 7.4)
1.418682
Log P
1.451
Molar Refractivity
62.052
Polarizability
26.20062
Polar Surface Area
77.84
Rotatable Bonds
4
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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