Molecule

ID:87722

General Information
Structure
MolImage
Molecular Formula
C₂₁H₂₂BNO₅S
Molecular Mass
411.27908
Exact Mass
411.13117421
Charge
0
InChI
InChI=1S/C21H22BNO5S/c1-28-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)29(26,27)21-13-9-19(10-14-21)22(24)25/h2-14,24-25H,15-16H2,1H3
InChIKey
KVYLYENGQVBOPD-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccccc1
Isomeric Smiles
B(c1ccc(cc1)S(=O)(=O)N(Cc1ccc(cc1)OC)Cc1ccccc1)(O)O
Calculated Properties
JChem
Acid pKa
8.459583
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.066026
LogD (pH = 7.4)
4.0303855
Log P
4.0665
Molar Refractivity
108.2432
Polarizability
44.18767
Polar Surface Area
87.07
Rotatable Bonds
7
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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