Molecule

ID:10035

General Information
Structure
MolImage
Molecular Formula
C₈H₁₂BNO₂
Molecular Mass
164.99738
Exact Mass
165.09610903
Charge
0
InChI
InChI=1S/C8H12BNO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6,11-12H,1-2H3
InChIKey
RIIPFHVHLXPMHQ-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)N(C)C)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)N(C)C
Calculated Properties
JChem
Acid pKa
9.090736
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.9016163
LogD (pH = 7.4)
1.8954519
Log P
1.9042
Molar Refractivity
45.0321
Polarizability
18.353317
Polar Surface Area
43.7
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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