Molecule

ID:88728

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄BNO₂
Molecular Mass
287.12026
Exact Mass
287.11175909
Charge
0
InChI
InChI=1S/C18H14BNO2/c21-19(22)13-10-11-18-16(12-13)15-8-4-5-9-17(15)20(18)14-6-2-1-3-7-14/h1-12,21-22H
InChIKey
JWJQEUDGBZMPAX-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc2c(c1)c1ccccc1n2c1ccccc1)O
Isomeric Smiles
n1(c2c(cccc2)c2c1ccc(c2)B(O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
8.723484
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.763742
LogD (pH = 7.4)
4.743961
Log P
4.764
Molar Refractivity
93.0113
Polarizability
36.748863
Polar Surface Area
45.39
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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