Molecule

ID:85553

General Information
Structure
MolImage
Molecular Formula
C₆H₈BNO₂
Molecular Mass
136.94422
Exact Mass
137.0648089
Charge
0
InChI
InChI=1S/C6H8BNO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4,9-10H,8H2
InChIKey
DIRRKLFMHQUJCM-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccccc1N)O
Isomeric Smiles
B(c1c(cccc1)N)(O)O
Calculated Properties
JChem
Acid pKa
8.854004
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.85537076
LogD (pH = 7.4)
0.8416598
Log P
0.8566
Molar Refractivity
35.3039
Polarizability
14.673105
Polar Surface Area
66.48
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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