Molecule

ID:78468

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀BNO₂
Molecular Mass
174.9922
Exact Mass
175.08045897
Charge
0
InChI
InChI=1S/C9H10BNO2/c1-11-8-5-3-2-4-7(8)6-9(11)10(12)13/h2-6,12-13H,1H3
InChIKey
CBPBJUTWVXLSER-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc2c(n1C)cccc2)O
Isomeric Smiles
n1(c2ccccc2cc1B(O)O)C
Calculated Properties
JChem
Acid pKa
9.063624
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.930282
LogD (pH = 7.4)
1.921129
Log P
1.9304
Molar Refractivity
45.84
Polarizability
20.530388
Polar Surface Area
45.39
Rotatable Bonds
1
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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