Molecule

ID:64994

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₃BO₃
Molecular Mass
274.16302
Exact Mass
274.174025
Charge
0
InChI
InChI=1S/C16H23BO3/c1-15(2)16(3,4)20-17(19-15)13-7-5-6-8-14(13)18-11-12-9-10-12/h5-8,12H,9-11H2,1-4H3
InChIKey
VQJIGAHQIKKQPK-UHFFFAOYSA-N
Canonic Smiles
CC1(C)OB(OC1(C)C)c1ccccc1OCC1CC1
Isomeric Smiles
c1ccc(c(c1)B1OC(C(O1)(C)C)(C)C)OCC1CC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.3576
LogD (pH = 7.4)
4.3576
Log P
4.3576
Molar Refractivity
74.1183
Polarizability
31.317144
Polar Surface Area
27.69
Rotatable Bonds
4
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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