Molecule

ID:69670

General Information
Structure
Molecular Formula
C₁₆H₁₃BO₂
Molecular Mass
248.08422
Exact Mass
248.10086006
Charge
0
InChI
InChI=1S/C16H13BO2/c18-17(19)16-9-7-13(8-10-16)15-6-5-12-3-1-2-4-14(12)11-15/h1-11,18-19H
InChIKey
ICQAKBYFBIWELX-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)c1ccc2c(c1)cccc2)O
Isomeric Smiles
c1(ccc(cc1)c1cc2c(cc1)cccc2)B(O)O
Calculated Properties
JChem
Acid pKa
8.756675
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.326161
LogD (pH = 7.4)
4.3078046
Log P
4.3264
Molar Refractivity
72.1899
Polarizability
32.216515
Polar Surface Area
40.46
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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