Molecule

ID:76493

General Information
Structure
MolImage
Molecular Formula
C₅H₉BO₂
Molecular Mass
111.93476
Exact Mass
112.06955993
Charge
0
InChI
InChI=1S/C5H9BO2/c7-6(8)5-3-1-2-4-5/h3,7-8H,1-2,4H2
InChIKey
UZBHNSVUMGIKLU-UHFFFAOYSA-N
Canonic Smiles
OB(C1=CCCC1)O
Isomeric Smiles
B(C1=CCCC1)(O)O
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.5638776
LogD (pH = 7.4)
0.5621224
Log P
0.5639
Molar Refractivity
28.5785
Polarizability
12.192337
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
9.784681
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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