Molecule

ID:32870

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉BO₃
Molecular Mass
222.08846
Exact Mass
222.14272487
Charge
0
InChI
InChI=1S/C12H19BO3/c1-2-3-4-5-10-16-12-8-6-11(7-9-12)13(14)15/h6-9,14-15H,2-5,10H2,1H3
InChIKey
XYNVLFGOOWUKQS-UHFFFAOYSA-N
Canonic Smiles
CCCCCCOc1ccc(cc1)B(O)O
Isomeric Smiles
c1(ccc(cc1)OCCCCCC)B(O)O
Calculated Properties
JChem
Acid pKa
8.879171
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3869197
LogD (pH = 7.4)
3.3730018
Log P
3.3871
Molar Refractivity
60.1423
Polarizability
25.258272
Polar Surface Area
49.69
Rotatable Bonds
7
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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