Molecule

ID:101119

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀BNO₃
Molecular Mass
285.1459
Exact Mass
285.15362391
Charge
0
InChI
InChI=1S/C16H20BNO3/c1-11-13(17-20-15(2,3)16(4,5)21-17)19-14(18-11)12-9-7-6-8-10-12/h6-10H,1-5H3
InChIKey
GDUNQSMSAKRSMI-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(oc1B1OC(C(O1)(C)C)(C)C)c1ccccc1
Isomeric Smiles
c1(B2OC(C(O2)(C)C)(C)C)oc(nc1C)c1ccccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.0927
LogD (pH = 7.4)
4.0927
Log P
4.0927
Molar Refractivity
85.3689
Polarizability
32.03234
Polar Surface Area
44.49
Rotatable Bonds
2
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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