Molecule

ID:87723

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂BNO₅S
Molecular Mass
363.23628
Exact Mass
363.13117421
Charge
0
InChI
InChI=1S/C17H22BNO5S/c1-13(2)19(12-14-4-8-16(24-3)9-5-14)25(22,23)17-10-6-15(7-11-17)18(20)21/h4-11,13,20-21H,12H2,1-3H3
InChIKey
YCTUMPATZIWTLB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C(C)C
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)N(C(C)C)Cc1ccc(cc1)OC)(O)O
Calculated Properties
JChem
Acid pKa
8.459852
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.0450265
LogD (pH = 7.4)
3.0094073
Log P
3.0455
Molar Refractivity
92.798
Polarizability
38.28988
Polar Surface Area
87.07
Rotatable Bonds
6
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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