Molecule

ID:64490

General Information
Structure
Molecular Formula
C₆H₈BNO₂
Molecular Mass
136.94422
Exact Mass
137.0648089
Charge
0
InChI
InChI=1S/C6H8BNO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4,9-10H,1H3
InChIKey
ASXFMIDIRZPCGK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cnccc1C)O
Isomeric Smiles
c1(B(O)O)c(ccnc1)C
Calculated Properties
JChem
Acid pKa
8.448663
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.7175946
LogD (pH = 7.4)
0.75677776
Log P
0.7951
Molar Refractivity
33.4878
Polarizability
14.401659
Polar Surface Area
53.35
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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