Molecule

ID:32590

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₂
Molecular Mass
149.98274
Exact Mass
150.08520999
Charge
0
InChI
InChI=1S/C8H11BO2/c1-6-4-3-5-8(7(6)2)9(10)11/h3-5,10-11H,1-2H3
InChIKey
ZYYANAWVBDFAHY-UHFFFAOYSA-N
Canonic Smiles
OB(c1cccc(c1C)C)O
Isomeric Smiles
c1cc(c(c(c1)B(O)O)C)C
Calculated Properties
JChem
Acid pKa
8.840926
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.574003
LogD (pH = 7.4)
2.5588264
Log P
2.5742
Molar Refractivity
40.6859
Polarizability
17.064257
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
No Data Available
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Molecule Details
References
Bioactivity
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