Molecule

ID:87766

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆BNO₅S
Molecular Mass
321.15654
Exact Mass
321.08422402
Charge
0
InChI
InChI=1S/C14H16BNO5S/c1-21-13-6-2-11(3-7-13)10-16-22(19,20)14-8-4-12(5-9-14)15(17)18/h2-9,16-18H,10H2,1H3
InChIKey
AWIGPKIEHWXBDW-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CNS(=O)(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
N(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.458618
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
2.0429256
LogD (pH = 7.4)
2.0072203
Log P
2.0434
Molar Refractivity
78.7339
Polarizability
32.78057
Polar Surface Area
95.86
Rotatable Bonds
5
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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