Molecule

ID:74772

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BO₃
Molecular Mass
199.99836
Exact Mass
200.06447455
Charge
0
InChI
InChI=1S/C11H9BO3/c13-7-8-5-6-11(12(14)15)10-4-2-1-3-9(8)10/h1-7,14-15H
InChIKey
KBHGTTWVFRLPRO-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(c2c1cccc2)B(O)O
Isomeric Smiles
O=Cc1ccc(c2ccccc12)B(O)O
Calculated Properties
JChem
Acid pKa
8.446557
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.3170118
LogD (pH = 7.4)
2.2803314
Log P
2.3175
Molar Refractivity
53.6377
Polarizability
22.958408
Polar Surface Area
57.53
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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