Molecule

ID:10039

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₂
Molecular Mass
149.98274
Exact Mass
150.08520999
Charge
0
InChI
InChI=1S/C8H11BO2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6,10-11H,2H2,1H3
InChIKey
RZCPLOMUUCFPQA-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)B(O)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)CC
Calculated Properties
JChem
Acid pKa
8.851693
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.5031078
LogD (pH = 7.4)
2.4882965
Log P
2.5033
Molar Refractivity
40.2457
Polarizability
17.141756
Polar Surface Area
40.46
Rotatable Bonds
2
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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