Molecule

ID:57236

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BO₂
Molecular Mass
178.0359
Exact Mass
178.11651012
Charge
0
InChI
InChI=1S/C10H15BO2/c1-3-8(2)9-4-6-10(7-5-9)11(12)13/h4-8,12-13H,3H2,1-2H3
InChIKey
CHSPURIZKQPJNH-UHFFFAOYSA-N
Canonic Smiles
CCC(c1ccc(cc1)B(O)O)C
Isomeric Smiles
c1cc(ccc1C(CC)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.840453
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.2299027
LogD (pH = 7.4)
3.21471
Log P
3.2301
Molar Refractivity
49.3953
Polarizability
20.830706
Polar Surface Area
40.46
Rotatable Bonds
3
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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