Molecule

ID:74747

General Information
Structure
MolImage
Molecular Formula
C₈H₈BNO₂
Molecular Mass
160.96562
Exact Mass
161.0648089
Charge
0
InChI
InChI=1S/C8H8BNO2/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,11-12H,4H2
InChIKey
JFMYJQMAPRBDFF-UHFFFAOYSA-N
Canonic Smiles
N#CCc1cccc(c1)B(O)O
Isomeric Smiles
N#CCc1cccc(c1)B(O)O
Calculated Properties
JChem
Acid pKa
8.732164
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.107947
LogD (pH = 7.4)
1.0885493
Log P
1.1082
Molar Refractivity
40.8904
Polarizability
17.053276
Polar Surface Area
64.25
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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