Molecule

ID:10036

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₂
Molecular Mass
149.98274
Exact Mass
150.08520999
Charge
0
InChI
InChI=1S/C8H11BO2/c1-6-3-7(2)5-8(4-6)9(10)11/h3-5,10-11H,1-2H3
InChIKey
DJGHSJBYKIQHIK-UHFFFAOYSA-N
Canonic Smiles
OB(c1cc(C)cc(c1)C)O
Isomeric Smiles
c1(cc(cc(c1)B(O)O)C)C
Calculated Properties
JChem
Acid pKa
8.793289
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.57398
LogD (pH = 7.4)
2.557079
Log P
2.5742
Molar Refractivity
40.6859
Polarizability
17.063717
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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