Molecule

ID:77164

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉BO₃
Molecular Mass
234.09916
Exact Mass
234.14272487
Charge
0
InChI
InChI=1S/C13H19BO3/c1-10-9-13(2,3)17-14(16-10)11-5-7-12(15-4)8-6-11/h5-8,10H,9H2,1-4H3
InChIKey
LXPXXDGLEYPUQK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)B1OC(C)CC(O1)(C)C
Isomeric Smiles
O(c1ccc(cc1)B1OC(CC(O1)(C)C)C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.6216
LogD (pH = 7.4)
3.6216
Log P
3.6216
Molar Refractivity
62.4035
Polarizability
26.516562
Polar Surface Area
27.69
Rotatable Bonds
2
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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