Molecule

ID:32707

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₅BO₂
Molecular Mass
178.0359
Exact Mass
178.11651012
Charge
0
InChI
InChI=1S/C10H15BO2/c1-4-9-8(3)5-7(2)6-10(9)11(12)13/h5-6,12-13H,4H2,1-3H3
InChIKey
MYSSTSAFZVXTAL-UHFFFAOYSA-N
Canonic Smiles
CCc1c(C)cc(cc1B(O)O)C
Isomeric Smiles
c1(c(c(cc(c1)C)C)CC)B(O)O
Calculated Properties
JChem
Acid pKa
8.837241
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4375014
LogD (pH = 7.4)
3.4221978
Log P
3.4377
Molar Refractivity
50.3281
Polarizability
20.673578
Polar Surface Area
40.46
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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