Molecule

ID:87772

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₄BNO₅S
Molecular Mass
377.26286
Exact Mass
377.14682427
Charge
0
InChI
InChI=1S/C18H24BNO5S/c1-18(2,3)20(13-14-5-9-16(25-4)10-6-14)26(23,24)17-11-7-15(8-12-17)19(21)22/h5-12,21-22H,13H2,1-4H3
InChIKey
IEROFVLRFGYWHA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)CN(S(=O)(=O)c1ccc(cc1)B(O)O)C(C)(C)C
Isomeric Smiles
N(C(C)(C)C)(S(=O)(=O)c1ccc(cc1)B(O)O)Cc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
8.459364
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.123226
LogD (pH = 7.4)
3.0875683
Log P
3.1237
Molar Refractivity
97.4362
Polarizability
40.128056
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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