Molecule

ID:88074

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃BO₃
Molecular Mass
192.01942
Exact Mass
192.09577468
Charge
0
InChI
InChI=1S/C10H13BO3/c1-12-10-6-3-2-5-9(10)11-13-7-4-8-14-11/h2-3,5-6H,4,7-8H2,1H3
InChIKey
DMLJJKWGSAIDFF-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1B1OCCCO1
Isomeric Smiles
B1(c2c(cccc2)OC)OCCCO1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7172
LogD (pH = 7.4)
2.7172
Log P
2.7172
Molar Refractivity
48.9277
Polarizability
20.991787
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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