Molecule

ID:101721

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅BO₃
Molecular Mass
278.1102
Exact Mass
278.11142474
Charge
0
InChI
InChI=1S/C17H15BO3/c19-18(20)16-8-6-15-11-17(9-7-14(15)10-16)21-12-13-4-2-1-3-5-13/h1-11,19-20H,12H2
InChIKey
ZVHAZMUBLCEMGG-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)ccc(c2)OCc1ccccc1)O
Isomeric Smiles
B(c1cc2c(cc(OCc3ccccc3)cc2)cc1)(O)O
Calculated Properties
JChem
Acid pKa
8.706459
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
4.165632
LogD (pH = 7.4)
4.145079
Log P
4.1659
Molar Refractivity
78.1295
Polarizability
33.213417
Polar Surface Area
49.69
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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