Molecule

ID:87732

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₈BNO₅S
Molecular Mass
335.18312
Exact Mass
335.09987408
Charge
0
InChI
InChI=1S/C15H18BNO5S/c1-17(11-12-3-7-14(22-2)8-4-12)23(20,21)15-9-5-13(6-10-15)16(18)19/h3-10,18-19H,11H2,1-2H3
InChIKey
ZBCCMISCUYAJDA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)N(C)Cc1ccc(cc1)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.460828
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.2894275
LogD (pH = 7.4)
2.253885
Log P
2.2899
Molar Refractivity
83.6306
Polarizability
34.61594
Polar Surface Area
87.07
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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