Molecule

ID:78611

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁BO₃
Molecular Mass
165.98214
Exact Mass
166.08012461
Charge
0
InChI
InChI=1S/C8H11BO3/c10-5-4-7-2-1-3-8(6-7)9(11)12/h1-3,6,10-12H,4-5H2
InChIKey
GCSYFWQBJAJDGY-UHFFFAOYSA-N
Canonic Smiles
OCCc1cccc(c1)B(O)O
Isomeric Smiles
B(c1cc(ccc1)CCO)(O)O
Calculated Properties
JChem
Acid pKa
8.761464
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
1.0559635
LogD (pH = 7.4)
1.0378045
Log P
1.0562
Molar Refractivity
42.1744
Polarizability
17.756617
Polar Surface Area
60.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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