Molecule

ID:76434

General Information
Structure
MolImage
Molecular Formula
C₅H₈BNO₂
Molecular Mass
124.93352
Exact Mass
125.0648089
Charge
0
InChI
InChI=1S/C5H8BNO2/c1-7-4-2-3-5(7)6(8)9/h2-4,8-9H,1H3
InChIKey
SQQUTQRHEXZYNO-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccn1C)O
Isomeric Smiles
n1(cccc1B(O)O)C
Calculated Properties
JChem
Acid pKa
9.147064
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.83570266
LogD (pH = 7.4)
0.82813525
Log P
0.8358
Molar Refractivity
29.5123
Polarizability
13.012021
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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