Molecule

ID:32597

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₂
Molecular Mass
149.98274
Exact Mass
150.08520999
Charge
0
InChI
InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3
InChIKey
TYONHSPZXLFWKI-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C)B(O)O
Isomeric Smiles
c1(c(cc(cc1)C)C)B(O)O
Calculated Properties
JChem
Acid pKa
8.927135
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5740385
LogD (pH = 7.4)
2.5615544
Log P
2.5742
Molar Refractivity
40.6859
Polarizability
17.064596
Polar Surface Area
40.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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