Molecule

ID:57538

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁BO₃
Molecular Mass
177.99284
Exact Mass
178.08012461
Charge
0
InChI
InChI=1S/C9H11BO3/c1-2-7-13-9-5-3-8(4-6-9)10(11)12/h2-6,11-12H,1,7H2
InChIKey
HOFUGGFJBSCHEW-UHFFFAOYSA-N
Canonic Smiles
OB(c1ccc(cc1)OCC=C)O
Isomeric Smiles
c1c(ccc(c1)B(O)O)OCC=C
Calculated Properties
JChem
Acid pKa
8.876154
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1275184
LogD (pH = 7.4)
2.1135051
Log P
2.1277
Molar Refractivity
46.2294
Polarizability
19.489687
Polar Surface Area
49.69
Rotatable Bonds
4
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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