Molecule

ID:59095

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BO₃
Molecular Mass
180.00872
Exact Mass
180.09577468
Charge
0
InChI
InChI=1S/C9H13BO3/c1-7(13-2)8-3-5-9(6-4-8)10(11)12/h3-7,11-12H,1-2H3
InChIKey
MXJVIYUOJJYGRL-UHFFFAOYSA-N
Canonic Smiles
COC(c1ccc(cc1)B(O)O)C
Isomeric Smiles
B(c1ccc(cc1)C(OC)C)(O)O
Calculated Properties
JChem
Acid pKa
8.745845
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7956549
LogD (pH = 7.4)
1.7768455
Log P
1.7959
Molar Refractivity
46.5894
Polarizability
19.741312
Polar Surface Area
49.69
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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