Molecule

ID:24753

General Information
Structure
MolImage
Molecular Formula
C₈H₈BNO₂
Molecular Mass
160.96562
Exact Mass
161.0648089
Charge
0
InChI
InChI=1S/C8H8BNO2/c10-6-5-7-1-3-8(4-2-7)9(11)12/h1-4,11-12H,5H2
InChIKey
YKVMTTIYBSVPEQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)CC#N)O
Isomeric Smiles
B(c1ccc(cc1)CC#N)(O)O
Calculated Properties
JChem
Acid pKa
8.749532
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1079569
LogD (pH = 7.4)
1.089303
Log P
1.1082
Molar Refractivity
40.8904
Polarizability
17.05323
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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