Molecule
ID:91508
General Information
Molecular Formula
C₉H₁₁BO₃
Molecular Mass
177.99284
Exact Mass
178.08012461
Charge
0
InChI
InChI=1S/C9H11BO3/c1-2-9(11)7-3-5-8(6-4-7)10(12)13/h3-6,12-13H,2H2,1H3
InChIKey
SUXBGJJJOLDLKL-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1ccc(cc1)B(O)O
Isomeric Smiles
B(c1ccc(cc1)C(=O)CC)(O)O
Calculated Properties
JChem
Acid pKa
8.574523
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5761364
LogD (pH = 7.4)
1.5485207
Log P
1.5765
Molar Refractivity
45.6332
Polarizability
19.10851
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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